Methylophiopogonone B
PubChem CID: 23259413
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| Compound Synonyms | Methylophiopogonone B, 74805-89-3, 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylchromen-4-one, CHEBI:81116, 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one, 5,7-dihydroxy-3-((4-methoxyphenyl)methyl)-6,8-dimethylchromen-4-one, 5,7-dihydroxy-3-((4-methoxyphenyl)methyl)-6,8-dimethyl-4H-1-benzopyran-4-one, MethylophiopogononeB, HY-N2442, AKOS040760124, AC-34364, DA-65407, MS-24868, CS-0022660, C17474, E88746, Q27155072 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CC2CCCCC2)CCC2CCCCC21 |
| Np Classifier Class | Chromones |
| Deep Smiles | COcccccc6))Cccoccc6=O))cO)ccc6C))O))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Homoisoflavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethylchromen-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18O5 |
| Scaffold Graph Node Bond Level | O=c1c(Cc2ccccc2)coc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUTFXZVBLOLETI-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.978 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.543 |
| Synonyms | methylophiopogonone b |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cO, cOC, coc |
| Compound Name | Methylophiopogonone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| 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 | -4.193590933333334 |
| Inchi | InChI=1S/C19H18O5/c1-10-16(20)11(2)19-15(17(10)21)18(22)13(9-24-19)8-12-4-6-14(23-3)7-5-12/h4-7,9,20-21H,8H2,1-3H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC=C(C=C3)OC)C)O |
| Nring | 3.0 |
| 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