Klyxumine A
PubChem CID: 11453871
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| Compound Synonyms | Klyxumine A, [(1R,2R,3R,6R,7S,8S,9S,10S,11S,14R)-6-Acetyloxy-9,10,14-trihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate, CHEBI:188820 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,6R,7S,8S,9S,10S,11S,14R)-6-acetyloxy-9,10,14-trihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecan-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C24H40O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXPJWUTXZSOEAT-ZGFFGHOOSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.192 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.853 |
| Compound Name | Klyxumine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.272 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.399171200000001 |
| Inchi | InChI=1S/C24H40O8/c1-12(2)15-8-11-23(6,32-14(4)26)18-17(15)21-22(5,28)10-9-16(30-13(3)25)24(7,29)20(27)19(18)31-21/h12,15-21,27-29H,8-11H2,1-7H3/t15-,16+,17-,18+,19+,20+,21-,22-,23-,24-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@]([C@H]2[C@@H]1[C@@H]3[C@](CC[C@@H]([C@@]([C@H]([C@H]2O3)O)(C)O)OC(=O)C)(C)O)(C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Source_db:cmaup_ingredients