Ophiopogonanone D
PubChem CID: 11003181
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| Compound Synonyms | Ophiopogonanone D, 1027912-99-7, 3-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-methoxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde, 3-(Benzo[d][1,3]dioxol-5-ylmethyl)-7-hydroxy-5-methoxy-6-methyl-4-oxochroman-8-carbaldehyde, AKOS040763734 |
|---|---|
| Topological Polar Surface Area | 91.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-5-methoxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPCIWGFEBZQOQN-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.555 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.743 |
| Compound Name | Ophiopogonanone D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.198202288888889 |
| Inchi | InChI=1S/C20H18O7/c1-10-17(22)13(7-21)20-16(19(10)24-2)18(23)12(8-25-20)5-11-3-4-14-15(6-11)27-9-26-14/h3-4,6-7,12,22H,5,8-9H2,1-2H3 |
| Smiles | CC1=C(C(=C2C(=C1OC)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients