Ophiopogonone A
PubChem CID: 10087732
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| Compound Synonyms | Ophiopogonone A, 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methylchromen-4-one, 75239-62-2, CHEBI:81113, AKOS040763719, C17471, Q27155069, 3-(Benzo[d][1,3]dioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4H-chromen-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 |
| Np Classifier Class | Chromones |
| Deep Smiles | Occcoccc=O)c6cc%10C))O))))Ccccccc6)OCO5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | Homoisoflavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| 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-methylchromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H14O6 |
| Scaffold Graph Node Bond Level | O=c1c(Cc2ccc3c(c2)OCO3)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBYSWXUKFBVXAO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.801 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.964 |
| Synonyms | ophiopogonone a |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cO, coc |
| Compound Name | Ophiopogonone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| 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 |
| Esol | -3.925418133333333 |
| Inchi | InChI=1S/C18H14O6/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/h2-3,5-7,19-20H,4,8H2,1H3 |
| Smiles | CC1=C(C2=C(C=C1O)OC=C(C2=O)CC3=CC4=C(C=C3)OCO4)O |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
- 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