Identification

PhytoHub ID
PHUB000230
Name
Prunetin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
284.267
Monoisotopic Mass
284.068473486
Chemical Formula
C16H12O5
IUPAC Name
prunetin
InChI Key
KQMVAGISDHMXJJ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
SMILES
COC1=CC2=C(C(O)=C1)C(=O)C(=CO2)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
5.86e-02 g/l
LogS (ALOGPS)
-3.69
LogP (ALOGPS)
3.36
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
75.99000000000001
Refractivity
76.1652
Polarizability
28.71558532516797
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.737551646594349
pKa (strongest acidic)
7.323399360483996
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Isoflavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Isoflavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated isoflavonoids
Direct Parent Name
7-O-methylisoflavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Hydroxyisoflavonoids", "Isoflavones", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Isoflavonoids", "a small molecule", "hydroxyisoflavone", "isoflavones", "methoxyisoflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "7-o-methylisoflavone", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyisoflavonoid", "Isoflavone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone", "Vinylogous acid"]

Spectra

No spectra information available

Food Sources

NameGroup
LiquoriceConfectioneries and desserts PublicationsShow
Red cloverPulses and beans PublicationsShow
Tart cherryFruit, Drupes PublicationsShow

Metabolism

No metabolism information available

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