NAV

Chlorophyll A

Identification

Generic Name
Chlorophyll A
DrugBank Accession Number
DB02133
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 893.509
Monoisotopic: 892.53531313
Chemical Formula
C55H72MgN4O5
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-lactamase 2Not AvailableBacillus cereus
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 chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Tetrapyrroles and derivatives
Sub Class
Chlorins
Direct Parent
Chlorins
Alternative Parents
Metallotetrapyrroles / Phorbines / Diterpenoids / Aryl alkyl ketones / Fatty acid esters / Substituted pyrroles / 1,3-dicarbonyl compounds / Dicarboxylic acids and derivatives / Methyl esters / Heteroaromatic compounds
show 6 more
Substituents
1,3-dicarbonyl compound / Aromatic heteropolycyclic compound / Aryl alkyl ketone / Aryl ketone / Azacycle / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Chlorin / Dicarboxylic acid or derivatives
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
methyl ester, chlorophyll (CHEBI:18230)
Affected organisms
Not Available

Chemical Identifiers

UNII
YF5Q9EJC8Y
CAS number
479-61-8
InChI Key
ATNHDLDRLWWWCB-AENOIHSZSA-M
InChI
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26+;/t32-,33-,37+,41+,51-;/m1./s1
IUPAC Name
magnesium(2+) (3R,21S,22S)-16-ethenyl-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-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaene-7,24-diide
SMILES
[Mg++].CCC1=C(C)C2=N\C\1=C/C1=C(C)C3=C([N-]1)\C([C@@H](C(=O)OC)C3=O)=C1/N=C(/C=C3\[N-]/C(=C\2)C(C=C)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C

References

Synthesis Reference

Charles R. Booth, Dale A. Kiefer, "Method and apparatus for determining concentrations of chlorophyll and the rate of primary production in water." U.S. Patent US4804849, issued February, 1983.

US4804849
General References
Not Available
Human Metabolome Database
HMDB0038578
KEGG Compound
C05306
PubChem Compound
12085802
PubChem Substance
46506616
ChemSpider
16736115
ChEBI
18230
PDBe Ligand
CLA
Wikipedia
Chlorophyll_a
PDB Entries
1c51 / 1fe1 / 1ilx / 1izl / 1jb0 / 1ppr / 1q90 / 1qzv / 1rwt / 1s5l …
show 284 more

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 Solubility0.000138 mg/mLALOGPS
logP8.37ALOGPS
logP14.73Chemaxon
logS-6.8ALOGPS
pKa (Strongest Acidic)11.75Chemaxon
pKa (Strongest Basic)4.95Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area121.23 Å2Chemaxon
Rotatable Bond Count22Chemaxon
Refractivity261.43 m3·mol-1Chemaxon
Polarizability107.46 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7907
Blood Brain Barrier+0.5946
Caco-2 permeable-0.5618
P-glycoprotein substrateSubstrate0.6986
P-glycoprotein inhibitor IInhibitor0.8151
P-glycoprotein inhibitor IIInhibitor0.764
Renal organic cation transporterNon-inhibitor0.6132
CYP450 2C9 substrateNon-substrate0.7911
CYP450 2D6 substrateNon-substrate0.8249
CYP450 3A4 substrateSubstrate0.6993
CYP450 1A2 substrateNon-inhibitor0.6433
CYP450 2C9 inhibitorNon-inhibitor0.6483
CYP450 2D6 inhibitorNon-inhibitor0.8378
CYP450 2C19 inhibitorNon-inhibitor0.5986
CYP450 3A4 inhibitorNon-inhibitor0.5809
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6205
Ames testNon AMES toxic0.5656
CarcinogenicityNon-carcinogens0.8723
BiodegradationNot ready biodegradable0.9904
Rat acute toxicity2.7434 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7733
hERG inhibition (predictor II)Non-inhibitor0.8849
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

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Details1. Beta-lactamase 2
Kind
Protein
Organism
Bacillus cereus
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Can hydrolyze carbapenem compounds.
Gene Name
blm
Uniprot ID
P04190
Uniprot Name
Beta-lactamase 2
Molecular Weight
28092.24 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 June 12, 2020 16:52