Coumestrol
precursor
Showing entry for Coumestrol
Identification
- PhytoHub ID
- PHUB000221
- Name
- Coumestrol
- Systematic Name
- Not Available
- Synonyms
- 7,12-Dihydroxycoumestan
- Chrysanthin
- CAS Number
- Not Available
- Average Mass
- 268.224
- Monoisotopic Mass
- 268.037173358
- Chemical Formula
- C15H8O5
- IUPAC Name
- 5,14-dihydroxy-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-9-one
- InChI Key
- ZZIALNLLNHEQPJ-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
- SMILES
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
- Structure
Structure for Coumestrol
Calculated Properties
- Solubility (ALOGPS)
- 2.81e-01 g/l
- LogS (ALOGPS)
- -2.98
- LogP (ALOGPS)
- 2.43
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 0
- Polar Surface Area
- 79.9
- Refractivity
- 69.61950000000002
- Polarizability
- 26.402221786601075
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -3.0531035874615458
- pKa (strongest acidic)
- 7.110949661337142
- Number of Rings
- 4
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Coumestans
- Direct Parent Name
- Coumestans
- Alternative Parent Names
- ["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "Angular furanocoumarins", "Benzofurans", "Furans", "Furopyrans", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Lactones", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["Coumestan flavonoids", "Coumestanes", "an isoflavone", "coumestans", "delta-lactone", "polyphenol"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "Angular furanocoumarin", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzofuran", "Benzopyran", "Coumarin", "Coumestan", "Furan", "Furanocoumarin", "Furopyran", "Heteroaromatic compound", "Hydrocarbon derivative", "Lactone", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Pyran", "Pyranone"]
Spectra from Online Resources
No spectra information available
Food Sources
No food source information available
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available