Bacteriochlorophyll A

Identification

Generic Name
Bacteriochlorophyll A
DrugBank Accession Number
DB01853
Background

A specific bacteriochlorophyll that is similar in structure to CHLOROPHYLL A.

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 911.524
Monoisotopic: 910.54587782
Chemical Formula
C55H74MgN4O6
Synonyms
  • Bacterio-chlorophyll A

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBacteriochlorophyll a proteinNot AvailableProsthecochloris aestuarii
UBacteriochlorophyll a proteinNot AvailableChlorobium tepidum (strain ATCC 49652 / DSM 12025 / TLS)
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
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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 metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrapyrroles and derivatives
Sub Class
Metallotetrapyrroles
Direct Parent
Metallotetrapyrroles
Alternative Parents
Diterpenoids / Aryl alkyl ketones / Fatty acid esters / Substituted pyrroles / Dicarboxylic acids and derivatives / 1,3-dicarbonyl compounds / Methyl esters / Heteroaromatic compounds / Azacyclic compounds / Organonitrogen compounds
show 4 more
Substituents
1,3-dicarbonyl compound / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dicarboxylic acid or derivatives / Diterpenoid
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
methyl ester, bacteriochlorophyll (CHEBI:30033)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
17499-98-8
InChI Key
DSJXIQQMORJERS-AGGZHOMASA-M
InChI
InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1
IUPAC Name
magnesium(2+) (3R,11R,12R,21S,22S)-16-acetyl-11-ethyl-3-(methoxycarbonyl)-12,17,21,26-tetramethyl-4-oxo-22-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaene-7,24-diide
SMILES
[Mg++].CC[C@@H]1[C@@H](C)\C2=C\C3=C(C(C)=O)C(C)=C([N-]3)\C=C3/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)C3=C4[N-]\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC

References

General References
Not Available
KEGG Compound
C11242
PubChem Compound
11953947
PubChem Substance
46508595
ChemSpider
10128246
ChEBI
30033
PDBe Ligand
BCL

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
logP12.82ChemAxon
pKa (Strongest Acidic)11.75ChemAxon
pKa (Strongest Basic)5.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area138.3 Å2ChemAxon
Rotatable Bond Count22ChemAxon
Refractivity261.63 m3·mol-1ChemAxon
Polarizability105.76 Å3ChemAxon
Number of Rings6ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9029
Blood Brain Barrier+0.5937
Caco-2 permeable-0.5585
P-glycoprotein substrateSubstrate0.6933
P-glycoprotein inhibitor IInhibitor0.7817
P-glycoprotein inhibitor IIInhibitor0.7799
Renal organic cation transporterNon-inhibitor0.6273
CYP450 2C9 substrateNon-substrate0.7586
CYP450 2D6 substrateNon-substrate0.8275
CYP450 3A4 substrateSubstrate0.7047
CYP450 1A2 substrateNon-inhibitor0.6568
CYP450 2C9 inhibitorNon-inhibitor0.6431
CYP450 2D6 inhibitorNon-inhibitor0.8406
CYP450 2C19 inhibitorNon-inhibitor0.6007
CYP450 3A4 inhibitorNon-inhibitor0.6364
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6481
Ames testNon AMES toxic0.5686
CarcinogenicityNon-carcinogens0.8826
BiodegradationNot ready biodegradable0.9869
Rat acute toxicity2.7482 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7732
hERG inhibition (predictor II)Non-inhibitor0.8746
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Prosthecochloris aestuarii
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Intermediary in the transfer of excitation energy from the chlorophyll to the reaction centers.
Gene Name
Not Available
Uniprot ID
P11741
Uniprot Name
Bacteriochlorophyll a protein
Molecular Weight
40276.145 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]
Kind
Protein
Organism
Chlorobium tepidum (strain ATCC 49652 / DSM 12025 / TLS)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Intermediary in the transfer of excitation energy from the chlorophyll to the reaction centers.
Gene Name
fmoA
Uniprot ID
Q46393
Uniprot Name
Bacteriochlorophyll a protein
Molecular Weight
40294.285 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 on June 13, 2005 13:24 / Updated on June 12, 2020 16:52