3-[(Z)-2-[(1R,4abeta)-2-Methylene-5alpha-(hydroxymethyl)-5,8aalpha-dimethyl-6alpha-hydroxydecalin-1alpha-yl]ethylidene]-4-hydroxytetrahydrofuran-2-one
PubChem CID: 11078630
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL479285, 3-[(Z)-2-[(1R,4abeta)-2-Methylene-5alpha-(hydroxymethyl)-5,8aalpha-dimethyl-6alpha-hydroxydecalin-1alpha-yl]ethylidene]-4-hydroxytetrahydrofuran-2-one, (3Z)-3-[2-[(1R,4As,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 597.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3Z)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BOJKULTULYSRAS-OTVACULJSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.784 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.02 |
| Compound Name | 3-[(Z)-2-[(1R,4abeta)-2-Methylene-5alpha-(hydroxymethyl)-5,8aalpha-dimethyl-6alpha-hydroxydecalin-1alpha-yl]ethylidene]-4-hydroxytetrahydrofuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1756210000000005 |
| Inchi | InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5-/t14-,15?,16+,17-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C\3/C(COC3=O)O)(C)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Andrographis Elongata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Andrographis Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all