Rel-Calamusin D
PubChem CID: 60156053
Connections displayed (default: 10).
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| Compound Synonyms | Rel-Calamusin D, CHEMBL2063012 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 430.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,5S,8S)-4,8-dihydroxy-1,8-dimethyl-4-propan-2-ylspiro[4.5]decane-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FAIWITAHODURJZ-HJPIBITLSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.915 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.524 |
| Compound Name | Rel-Calamusin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.067788599999999 |
| Inchi | InChI=1S/C15H24O4/c1-9(2)15(19)11(16)7-10(3)14(15)6-5-13(4,18)12(17)8-14/h9-10,18-19H,5-8H2,1-4H3/t10-,13-,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC(=O)[C@]([C@]12CC[C@](C(=O)C2)(C)O)(C(C)C)O |
| 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