Hydrogenobyrinic acid
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Identification
- Generic Name
- Hydrogenobyrinic acid
- DrugBank Accession Number
- DB02460
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 880.989
Monoisotopic: 880.410602628 - Chemical Formula
- C45H60N4O14
- Synonyms
- Hydrogenobyrinate
- Hydrogenobyrinic acid
- Hydrogenobyrinsäure
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPrecorrin-8X methylmutase Not Available Pseudomonas 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
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- 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
- External Links
Clinical Trials
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
Property Value Source Water Solubility 0.0143 mg/mL ALOGPS logP 1.19 ALOGPS logP 0.65 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 3.39 Chemaxon pKa (Strongest Basic) 8.71 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 310.21 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 225.65 m3·mol-1 Chemaxon Polarizability 90.53 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.5988 Blood Brain Barrier + 0.5883 Caco-2 permeable - 0.6439 P-glycoprotein substrate Substrate 0.8256 P-glycoprotein inhibitor I Non-inhibitor 0.5746 P-glycoprotein inhibitor II Non-inhibitor 0.655 Renal organic cation transporter Non-inhibitor 0.8453 CYP450 2C9 substrate Non-substrate 0.8619 CYP450 2D6 substrate Non-substrate 0.8326 CYP450 3A4 substrate Substrate 0.5897 CYP450 1A2 substrate Non-inhibitor 0.5924 CYP450 2C9 inhibitor Non-inhibitor 0.5993 CYP450 2D6 inhibitor Non-inhibitor 0.8832 CYP450 2C19 inhibitor Non-inhibitor 0.8196 CYP450 3A4 inhibitor Non-inhibitor 0.9136 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8799 Ames test Non AMES toxic 0.7282 Carcinogenicity Non-carcinogens 0.9081 Biodegradation Not ready biodegradable 0.9925 Rat acute toxicity 2.6760 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9844 hERG inhibition (predictor II) Non-inhibitor 0.9609
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 290.061 predictedDeepCCS 1.0 (2019) [M+H]+ 291.78473 predictedDeepCCS 1.0 (2019) [M+Na]+ 298.11368 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPrecorrin-8X methylmutase
- 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
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:17