Bacteriochlorophyll A
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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
- Weight
- Average: 911.524
Monoisotopic: 910.54587782 - Chemical Formula
- C55H74MgN4O6
- Synonyms
- Bacterio-chlorophyll A
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBacteriochlorophyll a protein Not Available Prosthecochloris aestuarii UBacteriochlorophyll a protein Not Available Chlorobium 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1aig / 1aij / 1ds8 / 1dv3 / 1dv6 / 1e14 / 1e6d / 1eys / 1f6n / 1fnp … show 195 more
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 logP 12.82 Chemaxon pKa (Strongest Acidic) 11.75 Chemaxon pKa (Strongest Basic) 5.78 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 138.3 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 261.63 m3·mol-1 Chemaxon Polarizability 105.76 Å3 Chemaxon Number of Rings 6 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 + 0.9029 Blood Brain Barrier + 0.5937 Caco-2 permeable - 0.5585 P-glycoprotein substrate Substrate 0.6933 P-glycoprotein inhibitor I Inhibitor 0.7817 P-glycoprotein inhibitor II Inhibitor 0.7799 Renal organic cation transporter Non-inhibitor 0.6273 CYP450 2C9 substrate Non-substrate 0.7586 CYP450 2D6 substrate Non-substrate 0.8275 CYP450 3A4 substrate Substrate 0.7047 CYP450 1A2 substrate Non-inhibitor 0.6568 CYP450 2C9 inhibitor Non-inhibitor 0.6431 CYP450 2D6 inhibitor Non-inhibitor 0.8406 CYP450 2C19 inhibitor Non-inhibitor 0.6007 CYP450 3A4 inhibitor Non-inhibitor 0.6364 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6481 Ames test Non AMES toxic 0.5686 Carcinogenicity Non-carcinogens 0.8826 Biodegradation Not ready biodegradable 0.9869 Rat acute toxicity 2.7482 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7732 hERG inhibition (predictor II) Non-inhibitor 0.8746
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03di-0000000009-126d1613a6fd76623759 - Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsBacteriochlorophyll a protein
- 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
2. DetailsBacteriochlorophyll a protein
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52