Carabrolactone A
PubChem CID: 53316630
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| Compound Synonyms | Carabrolactone A, CHEMBL1644110 |
|---|---|
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 465.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,5R,6S,8R,10R,12R,15S)-6-hydroxy-5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CFCZKBUBOFFSDG-GQBBDEPQSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -2.742 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.856 |
| Compound Name | Carabrolactone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1133831999999995 |
| Inchi | InChI=1S/C15H22O5/c1-7-8-4-12-15(3,20-12)10(16)5-11-14(2,19-11)6-9(8)18-13(7)17/h7-12,16H,4-6H2,1-3H3/t7-,8+,9+,10-,11+,12+,14+,15+/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@@H]3[C@](O3)([C@H](C[C@@H]4[C@](O4)(C[C@H]2OC1=O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients