Methylophiopogonone A
PubChem CID: 10065830
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| Compound Synonyms | Methylophiopogonone A, 74805-90-6, 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethylchromen-4-one, MethylophiopogononeA, MFCD26145133, SCHEMBL6664163, AUTZLTCWRDPAPV-UHFFFAOYSA-, CHEBI:81115, HY-N2441R, Methylophiopogonone A (Standard), HY-N2441, AKOS027325651, AC-34363, DA-75498, MS-25185, CS-0022659, C17473, Q27155071, 3-[(2H-1,3-benzodioxol-5-yl)methyl]-5,7-dihydroxy-6,8-dimethyl-4H-1-benzopyran-4-one, InChI=1/C19H16O6/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/h3-4,6-7,20-21H,5,8H2,1-2H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C(CC2CCC3CCCC3C2)CCC2CCCCC21 |
| Np Classifier Class | Chromones |
| Deep Smiles | CccO)cC)ccc6O))c=O)cco6))Ccccccc6)OCO5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Homoisoflavonoids |
| Scaffold Graph Node Level | OC1C(CC2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | Homoisoflavones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethylchromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H16O6 |
| Scaffold Graph Node Bond Level | O=c1c(Cc2ccc3c(c2)OCO3)coc2ccccc12 |
| Inchi Key | AUTZLTCWRDPAPV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | methylophiopogonone a |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cO, coc |
| Compound Name | Methylophiopogonone A |
| Exact Mass | 340.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 340.3 |
| 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 |
| Inchi | InChI=1S/C19H16O6/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/h3-4,6-7,20-21H,5,8H2,1-2H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C)O |
| 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 Ophiopogon Japonicus (Plant) Rel Props:Reference:ISBN:9788172362140