Oxycurcumenol Epoxide
PubChem CID: 10264129
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| Compound Synonyms | Oxycurcumenol Epoxide, (1S,3aS,7S,8aS)-8a-hydroxy-1,3',3',4-tetramethylspiro(2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane)-6-one, (1S,3aS,7S,8aS)-8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one, CHEMBL2332432 |
|---|---|
| Topological Polar Surface Area | 49.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P18031 |
| Iupac Name | (1S,3aS,7S,8aS)-8a-hydroxy-1,3',3',4-tetramethylspiro[2,3,3a,8-tetrahydro-1H-azulene-7,2'-oxirane]-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKVASKAIMFWWHV-LWWSYDQCSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.548 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.134 |
| Compound Name | Oxycurcumenol Epoxide |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1984955999999998 |
| Inchi | InChI=1S/C15H22O3/c1-9-7-12(16)15(13(3,4)18-15)8-14(17)10(2)5-6-11(9)14/h7,10-11,17H,5-6,8H2,1-4H3/t10-,11-,14-,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@@]1(C[C@@]3(C(=O)C=C2C)C(O3)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all