Chlorophyll A

Identification

Name
Chlorophyll A
Accession Number
DB02133  (EXPT00935)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • Chlorophyll
External IDs
C05306 / CHEBI:18230
Categories
UNII
YF5Q9EJC8Y
CAS number
479-61-8
Weight
Average: 893.509
Monoisotopic: 892.53531313
Chemical Formula
C55H72MgN4O5
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
methyl (5R,8S,9S,16Z)-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1³,²².1⁷,¹⁰.1¹⁷,²⁰.0²,⁶.0¹⁵,²⁴]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate
SMILES
CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C4\C=C5/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=C6N([Mg]N34)\C(=C/C1=N2)C(C)=C6C(=O)[C@@H]5C(=O)OC

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Chlorophyll a Degradation IMetabolic
Chlorophyll a Degradation IIMetabolic
Chlorophyll a Biosynthesis IIMetabolic
Chlorophyll a Biosynthesis IMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

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
External Links
Human Metabolome Database
HMDB0038578
KEGG Compound
C05306
PubChem Compound
12085802
PubChem Substance
46506616
ChemSpider
16736115
ChEBI
18230
HET
CLA
Wikipedia
Chlorophyll_a

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.000231 mg/mLALOGPS
logP8.25ALOGPS
logP11.85ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)3.89ChemAxon
pKa (Strongest Basic)7.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area105.31 Å2ChemAxon
Rotatable Bond Count22ChemAxon
Refractivity261.43 m3·mol-1ChemAxon
Polarizability108.65 Å3ChemAxon
Number of Rings7ChemAxon
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

Taxonomy

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
Chlorin / Metallotetrapyrrole skeleton / Phorbine skeleton / Diterpenoid / Aryl ketone / Aryl alkyl ketone / Fatty acid ester / Dicarboxylic acid or derivatives / Substituted pyrrole / 1,3-dicarbonyl compound
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
methyl ester, chlorophyll (CHEBI:18230)

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:12