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Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose

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Overview

Structure
DrugBank ID
DB03208
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Beta-1,2,3,4,6-Penta-O-Galloyl-D-Glucopyranose
DrugBank Accession Number
DB03208
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 940.6772
Monoisotopic: 940.118181196
Chemical Formula
C41H32O26
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Tannins
Sub Class
Not Available
Direct Parent
Tannins
Alternative Parents
Pentacarboxylic acids and derivatives / Galloyl esters / p-Hydroxybenzoic acid alkyl esters / m-Hydroxybenzoic acid esters / Pyrogallols and derivatives / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Oxanes / Monosaccharides
show 6 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Acetal / Aromatic heteromonocyclic compound / Benzenetriol / Benzenoid / Benzoate ester / Benzoic acid or derivatives / Benzoyl / Carboxylic acid derivative
show 20 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QJYNZEYHSMRWBK-CGKDMBANSA-N
InChI
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33+,34-,35-,41-/m0/s1
IUPAC Name
[(2S,3R,4S,5S,6S)-3,4,5,6-tetrakis(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES
[H][C@@]1(COC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@]([H])(OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@]1([H])OC(=O)C1=CC(O)=C(O)C(O)=C1

References

General References
Not Available
PubChem Compound
446509
PubChem Substance
46508606
ChemSpider
393842
ZINC
ZINC000169301047
PDBe Ligand
GGP
PDB Entries
8in6

Clinical Trials

Clinical Trials
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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.679 mg/mLALOGPS
logP3.43ALOGPS
logP4.99Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)7.43Chemaxon
pKa (Strongest Basic)-5.5Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count21Chemaxon
Hydrogen Donor Count15Chemaxon
Polar Surface Area444.18 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity214.75 m3·mol-1Chemaxon
Polarizability86.19 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8347
Blood Brain Barrier+0.5216
Caco-2 permeable-0.8082
P-glycoprotein substrateSubstrate0.5264
P-glycoprotein inhibitor INon-inhibitor0.7731
P-glycoprotein inhibitor IINon-inhibitor0.7529
Renal organic cation transporterNon-inhibitor0.8678
CYP450 2C9 substrateNon-substrate0.8119
CYP450 2D6 substrateNon-substrate0.9007
CYP450 3A4 substrateNon-substrate0.6586
CYP450 1A2 substrateNon-inhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.7629
CYP450 2D6 inhibitorNon-inhibitor0.9422
CYP450 2C19 inhibitorNon-inhibitor0.8866
CYP450 3A4 inhibitorNon-inhibitor0.8325
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7781
Ames testNon AMES toxic0.9132
CarcinogenicityNon-carcinogens0.9499
BiodegradationReady biodegradable0.7638
Rat acute toxicity2.8451 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9611
hERG inhibition (predictor II)Non-inhibitor0.8555
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0100001901-ca049b167ddec9fba53e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0601081902-0be0141fa55551a12260
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-1900000102-5fabeb589c1810f81e3a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0v6r-0900000304-a43774bb8971f8e3910d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-2900000344-2593f03c27e71185d475
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f80-0900000446-33387aa571fc98871934
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-274.41864
predicted
DeepCCS 1.0 (2019)
[M+H]+276.08344
predicted
DeepCCS 1.0 (2019)
[M+Na]+282.24026
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52