Identification

Generic Name
Hydrogenobyrinic acid
DrugBank Accession Number
DB02460
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 880.989
Monoisotopic: 880.410602628
Chemical Formula
C45H60N4O14
Synonyms
  • Hydrogenobyrinate
  • Hydrogenobyrinic acid
  • Hydrogenobyrinsäure

Pharmacology

Indication

Not Available

Pharmacology
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
Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPrecorrin-8X methylmutaseNot AvailablePseudomonas denitrificans
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
Adverseeffects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrapyrroles and derivatives
Sub Class
Corrinoids
Direct Parent
Precorrins
Alternative Parents
Delta amino acids and derivatives / Pyrrolines / Pyrrolidines / Ketimines / Amino acids / Propargyl-type 1,3-dipolar organic compounds / Enamines / Dialkylamines / Carboxylic acids / Azacyclic compounds
show 4 more
Substituents
Aliphatic heteropolycyclic compound / Amine / Amino acid / Amino acid or derivatives / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Delta amino acid or derivatives / Enamine
show 16 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
precorrin (CHEBI:17926)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
23599-55-5
InChI Key
MYMATQFDUQLSCD-IPUCCYEASA-N
InChI
InChI=1S/C45H60N4O14/c1-21-36-24(10-13-30(52)53)41(3,4)28(47-36)18-27-23(9-12-29(50)51)43(6,19-34(60)61)39(46-27)22(2)37-25(11-14-31(54)55)44(7,20-35(62)63)45(8,49-37)40-26(17-33(58)59)42(5,38(21)48-40)16-15-32(56)57/h18,23-26,40,49H,9-17,19-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,37-22-/t23-,24-,25-,26+,40-,42-,43+,44+,45+/m1/s1
IUPAC Name
3-[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-4,14,18-tris(2-carboxyethyl)-3,8,19-tris(carboxymethyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5,7(22),10,12(21),15,17(20)-hexaen-9-yl]propanoic acid
SMILES
[H][C@]12N=C(\C(C)=C3/N=C(/C=C4\N=C(\C(\C)=C5/N[C@]1(C)[C@@](C)(CC(O)=O)[C@@H]5CCC(O)=O)[C@@](C)(CC(O)=O)[C@@H]4CCC(O)=O)C(C)(C)[C@@H]3CCC(O)=O)[C@](C)(CCC(O)=O)[C@H]2CC(O)=O

References

General References
Not Available
KEGG Compound
C06399
PubChem Compound
10396076
PubChem Substance
46506147
ChemSpider
21864840
ChEBI
17926
ZINC
ZINC000096077688
PDBe Ligand
COJ

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.0143 mg/mLALOGPS
logP1.19ALOGPS
logP0.65ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.39ChemAxon
pKa (Strongest Basic)8.71ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area310.21 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity225.65 m3·mol-1ChemAxon
Polarizability90.53 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5988
Blood Brain Barrier+0.5883
Caco-2 permeable-0.6439
P-glycoprotein substrateSubstrate0.8256
P-glycoprotein inhibitor INon-inhibitor0.5746
P-glycoprotein inhibitor IINon-inhibitor0.655
Renal organic cation transporterNon-inhibitor0.8453
CYP450 2C9 substrateNon-substrate0.8619
CYP450 2D6 substrateNon-substrate0.8326
CYP450 3A4 substrateSubstrate0.5897
CYP450 1A2 substrateNon-inhibitor0.5924
CYP450 2C9 inhibitorNon-inhibitor0.5993
CYP450 2D6 inhibitorNon-inhibitor0.8832
CYP450 2C19 inhibitorNon-inhibitor0.8196
CYP450 3A4 inhibitorNon-inhibitor0.9136
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8799
Ames testNon AMES toxic0.7282
CarcinogenicityNon-carcinogens0.9081
BiodegradationNot ready biodegradable0.9925
Rat acute toxicity2.6760 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9844
hERG inhibition (predictor II)Non-inhibitor0.9609
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Pseudomonas denitrificans
Pharmacological action
Unknown
General Function
Precorrin-8x methylmutase activity
Specific Function
Catalyzes the conversion of precorrin-8X to hydrogenobyrinate.
Gene Name
cobH
Uniprot ID
P21638
Uniprot Name
Precorrin-8X methylmutase
Molecular Weight
22063.995 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17