Valoneic acid dilactone
precursor
Showing entry for Valoneic acid dilactone
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
Structure for Valoneic acid dilactone
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
External Links
- PubChem
- 10151874
- Chemistry Dashboard
- DTXSID60436184
- Phenol-Explorer
- 440
- FooDB (Compounds)
- FDB000230
- PeakForestCompound
- 000275
Taxonomy as Food Phytochemical
- 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 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 in Metabolism
No data on inter-individual variations available