Methylophiopogonanone B
PubChem CID: 46886723
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| Compound Synonyms | Methylophiopogonanone B, 74805-91-7, (3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one, (3R)-2,3-Dihydro-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-4H-1-benzopyran-4-one, MethylophiopogonanoneB, CHEMBL1098293, DTXSID101313976, HY-N2438, MFCD20487835, AKOS032948998, AC-34356, DA-75497, MS-24920, Methylophiopogonanone B, analytical standard, CS-0022656, (3R)-5,7-DIHYDROXY-3-[(4-METHOXYPHENYL)METHYL]-6,8-DIMETHYL-2,3-DIHYDRO-1-BENZOPYRAN-4-ONE |
|---|---|
| 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 |
| Deep Smiles | COcccccc6))C[C@@H]COccC6=O))cO)ccc6C))O))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCCCC2)COC2CCCCC21 |
| Classyfire Subclass | Homoisoflavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-5,7-dihydroxy-3-[(4-methoxyphenyl)methyl]-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2OCC1Cc1ccccc1 |
| Inchi Key | UFMAZRUMVFVHLY-CYBMUJFWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl ophiopogonanone b, methylophiopogananone b, methylophiopogonanone b |
| Esol Class | Moderately soluble |
| Functional Groups | cC(C)=O, cO, cOC |
| Compound Name | Methylophiopogonanone B |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| 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/C19H20O5/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/h4-7,13,20-21H,8-9H2,1-3H3/t13-/m1/s1 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)[C@@H](CO2)CC3=CC=C(C=C3)OC)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