Calycosin
precursor
Showing entry for Calycosin
Identification
- PhytoHub ID
- PHUB001365
- Name
- Calycosin
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- 20575-57-9
- Average Mass
- 284.267
- Monoisotopic Mass
- 284.068473486
- Chemical Formula
- C16H12O5
- IUPAC Name
- 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
- InChI Key
- ZZAJQOPSWWVMBI-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3
- SMILES
COC1=C(O)C=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
- Structure
Structure for Calycosin
Calculated Properties
- Solubility (ALOGPS)
- 5.53e-02 g/l
- LogS (ALOGPS)
- -3.71
- LogP (ALOGPS)
- 3.37
- Hydrogen Acceptors
- 5
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 75.99000000000001
- Refractivity
- 76.1652
- Polarizability
- 28.815471381654447
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -4.763080973713113
- pKa (strongest acidic)
- 6.477056367920937
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- ChEBI
- 17793
- PubChem
- 5280448
- Chemistry Dashboard
- DTXSID70174580
- KNApSAcK
- C00009389
- MetaboLights
- MTBLC17793
- Phenol-Explorer
- 854
- FooDB (Compounds)
- FDB029972
- PeakForestCompound
- 000827
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Flavonoids
- Sub-class
- Isoflavones
Taxonomy as Metabolite
- Metabolite Family
- (Poly)phenol metabolites
- Metabolite Class
- Flavonoid metabolites
- Metabolite Sub-class
- Isoflavones (parent, host and microbial metabolites)
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Formononetin | Polyphenols | Flavonoids | Isoflavones | Show Food Phytochemical |
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Isoflavonoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- O-methylated isoflavonoids
- Direct Parent Name
- 3'-hydroxy,4'-methoxyisoflavonoids
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-O-methylisoflavones", "Alkyl aryl ethers", "Anisoles", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Methoxybenzenes", "Methoxyphenols", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives"]
- External Descriptor Annotations
- ["7-hydroxyisoflavones", "Isoflavonoids", "an isoflavone", "isoflavones", "methoxyisoflavone"]
- Substituent Names
- ["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxy,4'-methoxyisoflavonoid", "4p-o-methylisoflavone", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone"]
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found