Identification

PhytoHub ID
PHUB001365
Name
Calycosin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
284.267
Monoisotopic Mass
284.068473486
Chemical Formula
C16H12O5
IUPAC Name
calycosin
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

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

Precursor Taxonomy

PrecursorFamilyClassSub-class
FormononetinPolyphenolsFlavonoidsIsoflavonesShow Precursor

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

No spectra information available

Food Sources

No food source information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Formononetin Calycosinhumanurinehost metabolismC16H12O5284.068473486 Publications
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