Rosinidin
PubChem CID: 441777
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| Compound Synonyms | Rosinidin, 4092-64-2, CHEBI:8893, 2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenylium-3,5-diol, DTXSID80331627, 3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-1-benzopyran-1-ium, C08729, DTXCID80282721, EAA09264, LMPK12010417, Q6112585 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | COcccO)ccc6)[o+]ccc6)O))cccccc6)OC)))O |
| 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 | 391.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxy-3-methoxyphenyl)-7-methoxychromenylium-3,5-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H15O6+ |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Inchi Key | GNONHFYAESLOCB-UHFFFAOYSA-O |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 7,3'-o-dimethylcyanidin, rosinidin |
| Esol Class | Soluble |
| Functional Groups | cO, cOC, c[o+]c |
| Compound Name | Rosinidin |
| Exact Mass | 315.087 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 315.087 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 315.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H14O6/c1-21-10-6-13(19)11-8-14(20)17(23-15(11)7-10)9-3-4-12(18)16(5-9)22-2/h3-8H,1-2H3,(H2-,18,19,20)/p+1 |
| Smiles | COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C=C3)O)OC)O)O |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:ISBN:9770972795006