Methylophiopogonanone A
PubChem CID: 53466984
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methylophiopogonanone A, 74805-92-8, (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one, HY-N2437R, DTXSID60703469, CHEBI:189526, Methylophiopogonanone A (Standard), HY-N2437, AKOS032949001, AC-34355, DA-75496, MS-25235, Methylophiopogonanone A, analytical standard, CS-0022655, (3R)-3-(2H-1,3-BENZODIOXOL-5-YLMETHYL)-5,7-DIHYDROXY-6,8-DIMETHYL-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE, (3R)-3-[(2H-1,3-Benzodioxol-5-yl)methyl]-5,7-dihydroxy-6,8-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CC2CCC3CCCC3C2)CCC2CCCCC21 |
| Deep Smiles | O=C[C@@H]COcc6cO)cC)cc6C))O))))))))Ccccccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | Homoisoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1Cc1ccc2c(c1)OCO2 |
| Inchi Key | BXTNNJIQILYHJB-GFCCVEGCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methyl ophiopogonanone a, methylophiopogananone a, methylophiopogonanone a |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(C)=O, cO, cOC |
| Compound Name | Methylophiopogonanone A |
| Exact Mass | 342.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 342.3 |
| 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 |
| Inchi | InChI=1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC4=C(C=C3)OCO4)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Reference:ISBN:9788172362140