Identification

PhytoHub ID
PHUB000315
Name
Valoneic acid dilactone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
470.298
Monoisotopic Mass
470.012140382
Chemical Formula
C21H10O13
IUPAC Name
3,4,5-trihydroxy-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)benzoic acid
InChI Key
BPAOAXAAABIQKR-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29)
SMILES
OC(=O)C1=C(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)C(O)=C(O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.20e-01 g/l
LogS (ALOGPS)
-3.59
LogP (ALOGPS)
2.61
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
220.50999999999996
Refractivity
108.06639999999999
Polarizability
40.92381357138265
Formal Charge
0
Physiological Charge
-3
pKa (strongest basic)
-3.8240938774009288
pKa (strongest acidic)
3.445676093322535
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxybenzoic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Tannins
Super-class
Phenylpropanoids and polyketides
Sub-class
Hydrolyzable tannins
Direct Parent Name
Hydrolyzable tannins
Alternative Parent Names
["1-benzopyrans", "1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2-benzopyrans", "7,8-dihydroxycoumarins", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Diarylethers", "Ellagic acids and derivatives", "Gallic acids", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Isocoumarins and derivatives", "Lactones", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Phenol ethers", "Phenoxy compounds", "Polyols", "Pyranones and derivatives", "Pyrogallols and derivatives"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2-benzopyran", "7,8-dihydroxycoumarin", "Aromatic heteropolycyclic compound", "Benzenetriol", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzopyran", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Coumarin", "Diaryl ether", "Ellagic_acid", "Ether", "Gallic acid", "Gallic acid or derivatives", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydrolyzable tannin", "Hydroxybenzoic acid", "Isocoumarin", "Lactone", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Phenol ether", "Phenoxy compound", "Polyol", "Pyran", "Pyranone", "Pyrogallol derivative"]

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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