Calamusin E
PubChem CID: 60156054
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| Compound Synonyms | Calamusin E, (1R,4S,5R,10S)-10-hydroxy-1,8-dimethyl-4-propan-2-ylspiro(4.5)dec-8-ene-3,7-dione, (1R,4S,5R,10S)-10-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene-3,7-dione, CHEMBL2063013 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,4S,5R,10S)-10-hydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-8-ene-3,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGPJOBKNJPPDNO-KAOXEZKKSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.167 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.058 |
| Compound Name | Calamusin E |
| Prediction Hob Swissadme | 1.0 |
| 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 | -2.2899956 |
| Inchi | InChI=1S/C15H22O3/c1-8(2)14-11(16)6-10(4)15(14)7-12(17)9(3)5-13(15)18/h5,8,10,13-14,18H,6-7H2,1-4H3/t10-,13+,14-,15+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)[C@H]([C@@]12CC(=O)C(=C[C@@H]2O)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all