Curcusone B
PubChem CID: 175944
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| Compound Synonyms | Curcusone B, CCRIS 1443, 103667-52-3, (2S,6aS)-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione, (2S,6aS)-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo(h)azulene-1,4-dione, DTXSID401030319 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,6aS)-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTEYTHRWXHJPKG-BOLLXYOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -6.302 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.989 |
| Compound Name | Curcusone B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.087642 |
| Inchi | InChI=1S/C20H24O2/c1-10(2)14-7-6-11(3)17-15(14)8-12(4)19(21)16-9-13(5)20(22)18(16)17/h8,13-15,17H,1,3,6-7,9H2,2,4-5H3/t13-,14?,15-,17?/m0/s1 |
| Smiles | C[C@H]1CC2=C(C1=O)C3[C@@H](C=C(C2=O)C)C(CCC3=C)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all