Deacetylovatifolin
PubChem CID: 11108215
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| Compound Synonyms | DEACETYLOVATIFOLIN, (3aR,4R,6Z,10E,11aR)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-2-one, (3aR,4R,6Z,10E,11aR)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one, CHEMBL2426504 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aR,4R,6Z,10E,11aR)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IAYQFYAFBVYKJZ-ROFUYRKGSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.108 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.199 |
| Compound Name | Deacetylovatifolin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.7970901999999997 |
| Inchi | InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,12-14,16-17H,2-4,7-8H2,1H3/b9-6+,11-5-/t12-,13-,14-/m1/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/CO)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Barleria Prionitis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Iris Halophila (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all