1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-
PubChem CID: 441774
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| Compound Synonyms | Petunidin, 13270-60-5, Petunidol anion, 2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol, NIOSH/LK9830000, CHEBI:75318, 1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, LK98300000, 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium acid anion, 3,3',4',5,7-pentahydroxy-5'-methoxyflavylium, Flavylium, 3,3',4',5,7-pentahydroxy-5'-methoxy-, acid anion, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium, Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-, acid anion, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxychromenium, SCHEMBL21650, T544D7TZQ8, CHEMBL1275624, DTXSID60862666, AFOLOMGWVXKIQL-UHFFFAOYSA-O, BDBM644038, US11866416, Compound PAC, BDBM50347142, LMPK12010005, Flavylium, 3,3',4',5,7-pentahydroxy-5'-methoxy-, Q27145212, 2-(3-Methoxy-4,5-bis(oxidanyl)phenyl)chromenylium-3,5,7-triol, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyran-1-ium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccccc6O))O)))c[o+]cccO)ccc6cc%10O))))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from grapes. Petunidin 3-(p-coumaroylglucoside) is found in fruits and common grape. |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P21964, P22309, P0DMM9 |
| Iupac Name | 2-(3,4-dihydroxy-5-methoxyphenyl)chromenylium-3,5,7-triol |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H13O7+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Inchi Key | AFOLOMGWVXKIQL-UHFFFAOYSA-O |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Petunidin 3-(p-coumaroylglucoside), Petunidin 3-O-[4-Hydroxycinnamoyl-(->?)-b-D-glucopyranoside], Petunidin 3-O-[4-Hydroxycinnamoyl-(->?)-b-D-glucoside], Petunidin 3-O-[p-coumaroyl-(->?)-b-D-glucoside], 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium chloride, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium(1+), 9CI, 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium chloride, 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium chloride (7CI), Flavylium, 3,3',4',5,7-pentahydroxy-5'-methoxy-, chloride, Myrtillidin, Petunidin, Petunidin (6CI), Petunidin chloride, Petunidol, Petunidol chloride, 2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium, 3,3',4',5,7-Pentahydroxy-5'-methoxyflavylium, Pt, petunidin |
| Substituent Name | 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, 3-hydroxyflavonoid, 3'-hydroxyflavonoid, Anthocyanidin, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, 1,2-diphenol, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Heteroaromatic compound, Polyol, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organic chloride salt, Organic salt, Organooxygen compound, Organic zwitterion, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, c[o+]c |
| Compound Name | 1-Benzopyrylium, 2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy- |
| Kingdom | Organic compounds |
| Exact Mass | 317.066 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 317.066 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 317.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1 |
| Smiles | COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 3'-O-methylated flavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 2. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Hamelia Patens (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Hibiscus Syriacus (Plant) Rel Props:Reference:ISBN:9788172362300 - 5. Outgoing r'ship
FOUND_INto/from Myrtus Communis (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Vaccinium Corymbosum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vigna Unguiculata (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20593828 - 10. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all