Cianidanol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Cianidanol
DrugBank Accession Number
DB14086
Background

An antioxidant flavonoid, occurring especially in woody plants as both (+)-catechin and (-)-epicatechin (cis) forms.

Type
Small Molecule
Groups
Approved, Withdrawn
Structure
Weight
Average: 290.2681
Monoisotopic: 290.07903818
Chemical Formula
C15H14O6
Synonyms
  • (+)-catechin
  • (+)-Catechol
  • (+)-Cyanidan-3-ol
  • (+)-Cyanidanol
  • (2R,3S)-(+)-Catechin
  • (2R,3S)-catechin
  • Catechin
  • Catechuic acid
  • Cianidanol
  • Cianidanolum
  • D-(+)-Catechin
  • d-Catechin
  • D-Catechol
External IDs
  • KB 53
  • KB-53
  • Z 7300

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Associated Therapies
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
No interactions found.

Products

Drug product information from 10+ global regions
Our datasets provide approved product information including:
dosage, form, labeller, route of administration, and marketing period.
Access now
Access drug product information from over 10 global regions.
Access now
Product Ingredients
IngredientUNIICASInChI Key
Cianidanol hydrateNot Available88191-48-4OFUMQWOJBVNKLR-NQQJLSKUSA-N
Over the Counter Products
NameDosageStrengthRouteLabellerMarketing StartMarketing EndRegionImage
Slim 2Powder0.45 g/100gOralBionutrigen Co., Ltd.2011-09-15Not applicableUS flag
Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
Slim 2Cianidanol (0.45 g/100g)PowderOralBionutrigen Co., Ltd.2011-09-15Not applicableUS flag

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
8R1V1STN48
CAS number
154-23-4
InChI Key
PFTAWBLQPZVEMU-DZGCQCFKSA-N
InChI
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
IUPAC Name
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(O)C(O)=C1

References

General References
Not Available
Human Metabolome Database
HMDB0002780
KEGG Compound
C06562
ChemSpider
8711
BindingDB
60836
RxNav
1367177
ChEBI
15600
ChEMBL
CHEMBL311498
ZINC
ZINC000000119983
PDBe Ligand
KXN
Wikipedia
Catechin
PDB Entries
3i52 / 4c94 / 4c9i

Clinical Trials

Clinical Trials

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
PowderOral0.45 g/100g
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.645 mg/mLALOGPS
logP1.02ALOGPS
logP1.8Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area110.38 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity74 m3·mol-1Chemaxon
Polarizability27.89 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-0940000000-3790a10ce8b93dcb9236
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014i-0749000000-e5b0b7512526810c1758
MS/MS Spectrum - Quattro_QQQ 10V, NegativeLC-MS/MSsplash10-000i-0190000000-0b55363090666c3a1f0f
MS/MS Spectrum - Quattro_QQQ 25V, NegativeLC-MS/MSsplash10-0ab9-0900000000-5dfb75ce17e0aea0642b
MS/MS Spectrum - Quattro_QQQ 40V, NegativeLC-MS/MSsplash10-003r-9000000000-ae956114187e6320ae3a
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0079-0900000000-dd93ef481c2fea84d4a2
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-052r-0980000000-97f9a54412368150d277
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSsplash10-000i-0090010000-6ebf1de8cc1ea492a630
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSsplash10-052k-0960000000-77945100b7a1f6311aea
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSsplash10-052k-0960000000-77945100b7a1f6311aea
MS/MS Spectrum - ESI-TOF 26V, NegativeLC-MS/MSsplash10-05fr-0920000000-e829a07f24435afac743
MS/MS Spectrum - ESI-TOF 10V, NegativeLC-MS/MSsplash10-000i-0090010000-6ebf1de8cc1ea492a630
MS/MS Spectrum - ESI-TOF 20V, NegativeLC-MS/MSsplash10-052k-0960000000-77945100b7a1f6311aea
MS/MS Spectrum - ESI-TOF , NegativeLC-MS/MSsplash10-000i-0090000000-25414078e505f0193624
MS/MS Spectrum - ESI-TOF 26V, NegativeLC-MS/MSsplash10-05fr-0920000000-e829a07f24435afac743
MS/MS Spectrum - DI-ESI-qTof , PositiveLC-MS/MSsplash10-000i-0910000000-a98df14e459446ae6ae2
MS/MS Spectrum - DI-ESI-qTof , PositiveLC-MS/MSsplash10-00di-0090000000-142161e341ec3ee68a3a
MS/MS Spectrum - DI-ESI-qTof , NegativeLC-MS/MSsplash10-0fga-0980000000-3406dfb006e610eb6fce
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-000i-0090000000-466d29d8274d012f2ea3
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0pds-0970000000-2631ce85b21e59412694
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-05fr-1900000000-3424d3d2af180d7eabd3
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0ab9-2900000000-cdc087827d67b78d4ac2
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-052r-0980000000-97f9a54412368150d277
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0002-0190000000-1dbda61edd66117390d0
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-0002-0190000000-5e90ea17b7f97a7984cd
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0076-0950000000-f57ee00fad87339acfd6
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0079-0900000000-37f1c08aaabb0a3657a3
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00dr-0900000000-53e2826e052ad8d7e162
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-3900000000-c715b3c6b38903a4dcd3
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0079-0900000000-dd93ef481c2fea84d4a2
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-03di-0090000000-d8852ad78a6399d2efc7
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-03di-0090000000-62f0bbeff415fc473d29
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-03di-0090000000-effae99d4c3994471ae7
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00dr-0900000000-2311e3cc58e319675163
MS/MS Spectrum - Linear Ion Trap , positiveLC-MS/MSsplash10-00dr-0910000000-3c7e19287b0a40083e3d
MS/MS Spectrum - , positiveLC-MS/MSsplash10-000i-0910000011-dc7900f6d72f6b3cc454
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0079-0900000000-d3dfcb22397df46f6995
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0090000000-cba9dc55b3451e07864b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0290000000-63f17e781f58469cf9b7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-0920000000-41331707a747f013a632
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fr6-0950000000-1d2e591880e0400a822a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00bi-0920000000-5a46ee9957bd484de812
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ds-3940000000-df4b5d845fe34a6a4a19
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.7795343
predicted
DarkChem Lite v0.1.0
[M-H]-181.4497343
predicted
DarkChem Lite v0.1.0
[M-H]-163.4195924
predicted
DarkChem Standard v0.1.0
[M-H]-181.1751343
predicted
DarkChem Lite v0.1.0
[M-H]-182.2512343
predicted
DarkChem Lite v0.1.0
[M-H]-167.94777
predicted
DeepCCS 1.0 (2019)
[M+H]+181.2718343
predicted
DarkChem Lite v0.1.0
[M+H]+183.5716343
predicted
DarkChem Lite v0.1.0
[M+H]+167.0644549
predicted
DarkChem Standard v0.1.0
[M+H]+183.3191343
predicted
DarkChem Lite v0.1.0
[M+H]+184.5251343
predicted
DarkChem Lite v0.1.0
[M+H]+170.30577
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.8248343
predicted
DarkChem Lite v0.1.0
[M+Na]+181.4680343
predicted
DarkChem Lite v0.1.0
[M+Na]+178.580941
predicted
DarkChem Standard v0.1.0
[M+Na]+181.0821343
predicted
DarkChem Lite v0.1.0
[M+Na]+182.0031343
predicted
DarkChem Lite v0.1.0
[M+Na]+177.04768
predicted
DeepCCS 1.0 (2019)

Drug created at June 17, 2018 22:28 / Updated at June 12, 2020 16:53