Eunicea sesquiterpenoid 2
PubChem CID: 11528922
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| Compound Synonyms | Eunicea sesquiterpenoid 2, CHEBI:65873, (3S,3aS,5aS,6S,9aR,9bR)-6-hydroxy-3,5a-dimethyl-9-methylidenedecahydronaphtho[1,2-b]furan-2(3H)-one, CHEMBL464095, Q27134365, (3S,3aS,5aS,6S,9aR,9bR)-6-hydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aS,5aS,6S,9aR,9bR)-6-hydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWBPWNWPEVPCMJ-JVFXBBKESA-N |
| Fcsp3 | 0.8 |
| Logs | -3.649 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.469 |
| Compound Name | Eunicea sesquiterpenoid 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7465956 |
| Inchi | InChI=1S/C15H22O3/c1-8-4-5-11(16)15(3)7-6-10-9(2)14(17)18-13(10)12(8)15/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11-,12-,13+,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@@]3([C@H](CCC(=C)[C@H]3[C@@H]2OC1=O)O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all