5,3'-Dihydroxy-6,7,4'-Trimethoxyflavanone
PubChem CID: 13871373
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| Compound Synonyms | 5,3'-dihydroxy-6,7,4'-trimethoxyflavanone, 3',5-dihydroxy-4',6,7-trimethoxyflavanone, 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one, SCHEMBL382207, CHEBI:196386, PSQNZFFDWLQECV-UHFFFAOYSA-N, QDA85099, LMPK12140626, FS-8399, 111670-59-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | COcccOCCC=O)c6cc%10OC)))O)))))cccccc6)O))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 470.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H18O7 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PSQNZFFDWLQECV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2777777777777778 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 5,3'-dihydroxy-6,7,4'-trimethoxy flavanone |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | 5,3'-Dihydroxy-6,7,4'-Trimethoxyflavanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9054770000000003 |
| Inchi | InChI=1S/C18H18O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-6,8,13,19,21H,7H2,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2CC(=O)C3=C(C(=C(C=C3O2)OC)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 Vitex Negundo (Plant) Rel Props:Reference:The Ayurvedic Pharmacopoeia of India Part-1 Volume-9 - 2. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all