Laxiflorin K
PubChem CID: 20056082
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| Compound Synonyms | LAXIFLORIN K, (1S,2S,5R,6S,8S,10S,11R,13R)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecane-7,9,16-trione, (1S,2S,5R,6S,8S,10S,11R,13R)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione, CHEMBL463051, 481649-64-3 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,2S,5R,6S,8S,10S,11R,13R)-10-hydroxy-6-(hydroxymethyl)-12,12-dimethyl-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZFHMEUZEDXJRJ-UWLOGKIWSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.909 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.412 |
| Compound Name | Laxiflorin K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5124164000000007 |
| Inchi | InChI=1S/C20H26O6/c1-18(2)13-5-12(22)20(8-26-13)11-4-3-9-6-19(11,16(24)10(9)7-21)17(25)14(23)15(18)20/h9-11,13-15,21,23H,3-8H2,1-2H3/t9-,10-,11-,13-,14+,15-,19+,20-/m1/s1 |
| Smiles | CC1([C@H]2CC(=O)[C@@]3([C@@H]1[C@@H](C(=O)[C@]45[C@H]3CC[C@H](C4)[C@H](C5=O)CO)O)CO2)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients