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Biliverdin Ix Gamma Chromophore

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Overview

Structure
DrugBank ID
DB02864
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
Biliverdin Ix Gamma Chromophore
DrugBank Accession Number
DB02864
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 582.6463
Monoisotopic: 582.24783484
Chemical Formula
C33H34N4O6
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 tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrapyrroles and derivatives
Sub Class
Not Available
Direct Parent
Tetrapyrroles and derivatives
Alternative Parents
Dipyrrins / Dicarboxylic acids and derivatives / Heteroaromatic compounds / Cyclic carboximidic acids / N-acylimines / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cyclic carboximidic acid / Dicarboxylic acid or derivatives / Dipyrrin / Heteroaromatic compound / Hydrocarbon derivative
show 12 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
ISQGGWQAVOHBFX-BGSBWKAWSA-N
InChI
InChI=1S/C33H34N4O6/c1-7-20-16(3)24(13-26-18(5)22(32(42)36-26)9-11-30(38)39)34-28(20)14-25-17(4)21(8-2)29(35-25)15-27-19(6)23(33(43)37-27)10-12-31(40)41/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,36,42)(H,38,39)(H,40,41)/b25-14-,26-13-,29-15-
IUPAC Name
3-[(2Z)-2-[(5-{[(2Z,5Z)-5-{[3-(2-carboxyethyl)-4-methyl-2-oxo-2H-pyrrol-5-yl]methylidene}-4-ethenyl-3-methyl-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-ethenyl-3-methyl-1H-pyrrol-2-yl)methylidene]-5-hydroxy-3-methyl-2H-pyrrol-4-yl]propanoic acid
SMILES
[H]\C(=C1\N\C(=C(\[H])C2=NC(=O)C(CCC(O)=O)=C2C)C(C=C)=C1C)C1=C(C=C)C(C)=C(N1)C(\[H])=C1/N=C(O)C(CCC(O)=O)=C1C

References

General References
Not Available
PubChem Compound
5839041
PubChem Substance
46506860
ChemSpider
16743877
ZINC
ZINC000014880505
PDBe Ligand
BLV
PDB Entries
1bbp / 1z24

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 Solubility0.0147 mg/mLALOGPS
logP3.92ALOGPS
logP2.8Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)3.6Chemaxon
pKa (Strongest Basic)6.08Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area164.44 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity169.68 m3·mol-1Chemaxon
Polarizability66.04 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8122
Blood Brain Barrier-0.5113
Caco-2 permeable-0.8957
P-glycoprotein substrateSubstrate0.5965
P-glycoprotein inhibitor INon-inhibitor0.7931
P-glycoprotein inhibitor IINon-inhibitor0.8256
Renal organic cation transporterNon-inhibitor0.8736
CYP450 2C9 substrateNon-substrate0.7377
CYP450 2D6 substrateNon-substrate0.8406
CYP450 3A4 substrateSubstrate0.565
CYP450 1A2 substrateInhibitor0.5357
CYP450 2C9 inhibitorInhibitor0.5484
CYP450 2D6 inhibitorNon-inhibitor0.8604
CYP450 2C19 inhibitorNon-inhibitor0.7778
CYP450 3A4 inhibitorNon-inhibitor0.7609
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.827
Ames testNon AMES toxic0.7322
CarcinogenicityNon-carcinogens0.9335
BiodegradationNot ready biodegradable0.9768
Rat acute toxicity2.6091 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9947
hERG inhibition (predictor II)Non-inhibitor0.8978
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/MSsplash10-00sj-0000090000-415dc4046b7008fd68cf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001u-0000390000-a377794acf9ceadee37c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000l-0000590000-37a092243ebfd146345d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1000930000-fbfc152e47c807495efe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-007x-0430690000-b27db98ada453df0f8d7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1000920000-67d1f6a500bf2d687516
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-245.10747
predicted
DeepCCS 1.0 (2019)
[M+H]+247.1064
predicted
DeepCCS 1.0 (2019)
[M+Na]+253.01627
predicted
DeepCCS 1.0 (2019)

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