Ophiopogonanone A
PubChem CID: 9996586
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Ophiopogonanone A, 75239-63-3, Ophiogonanone A, 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-2,3-dihydrochromen-4-one, CHEBI:81117, DTXSID40433934, AKOS032949040, DA-76439, C17475, Q27155073, 3-[(2H-1,3-Benzodioxol-5-yl)methyl]-5,7-dihydroxy-6-methyl-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=CCCOcc6cO)ccc6)O))C)))))))Ccccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | Homoisoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H16O6 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1Cc1ccc2c(c1)OCO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QBRLTNYECODTFP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.198 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.974 |
| Synonyms | ophiopogonanone a |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(C)=O, cO, cOC |
| Compound Name | Ophiopogonanone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| 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 | -4.249284 |
| Inchi | InChI=1S/C18H16O6/c1-9-12(19)6-15-16(17(9)20)18(21)11(7-22-15)4-10-2-3-13-14(5-10)24-8-23-13/h2-3,5-6,11,19-20H,4,7-8H2,1H3 |
| Smiles | CC1=C(C2=C(C=C1O)OCC(C2=O)CC3=CC4=C(C=C3)OCO4)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all