Ophiopogonone C
PubChem CID: 11142766
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| Compound Synonyms | Ophiopogonone C, 477336-77-9, HY-N11985, DA-76442, CS-0890289, D84985, 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxochromene-8-carbaldehyde, 3-(2H-1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxochromene-8-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 603.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxochromene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C19H14O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MNAZQDBGIVJQLS-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -0.978 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.526 |
| Compound Name | Ophiopogonone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.074 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 354.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.007731415384616 |
| Inchi | InChI=1S/C19H14O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-7,21-22H,4,8H2,1H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C(=CO2)CC3=CC4=C(C=C3)OCO4)C=O)O |
| Nring | 2.0 |
| 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