5,7-Dihydroxy-3-[(4-hydroxy-1,3-benzodioxol-5-yl)methyl]-6,8-dimethylchromen-4-one
PubChem CID: 101238141
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-[(4-hydroxy-1,3-benzodioxol-5-yl)methyl]-6,8-dimethylchromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILSFEHDRJCUFAT-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.726 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.684 |
| Compound Name | 5,7-Dihydroxy-3-[(4-hydroxy-1,3-benzodioxol-5-yl)methyl]-6,8-dimethylchromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.079930615384615 |
| Inchi | InChI=1S/C19H16O7/c1-8-14(20)9(2)18-13(15(8)21)16(22)11(6-24-18)5-10-3-4-12-19(17(10)23)26-7-25-12/h3-4,6,20-21,23H,5,7H2,1-2H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=C(C4=C(C=C3)OCO4)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients