2-(3,4-Dihydroxyphenyl)-5-methoxychromenylium-3,7-diol
PubChem CID: 49870278
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccO)ccc6ccO)c[o+]6)cccccc6)O))O.[Cl-] |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-methoxychromenylium-3,7-diol, chloride |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H13ClO6 |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Inchi Key | JSAZAYPFDZAGEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 7-o-methylcyanidin |
| Esol Class | Soluble |
| Functional Groups | [Cl-], cO, cOC, c[o+]c |
| Compound Name | 2-(3,4-Dihydroxyphenyl)-5-methoxychromenylium-3,7-diol, chloride |
| Exact Mass | 336.04 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.04 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.72 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H12O6.ClH/c1-21-14-5-9(17)6-15-10(14)7-13(20)16(22-15)8-2-3-11(18)12(19)4-8, /h2-7H,1H3,(H3-,17,18,19,20), 1H |
| Smiles | COC1=CC(=CC2=[O+]C(=C(C=C12)O)C3=CC(=C(C=C3)O)O)O.[Cl-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075