Laxiflorin J
PubChem CID: 637474
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| Compound Synonyms | Laxiflorin J, (1S,2S,5R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecane-7,9,16-trione, (1S,2S,5R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione, CHEMBL516668, 481649-63-2 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,5R,8S,10S,11R,13R)-10-hydroxy-12,12-dimethyl-6-methylidene-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecane-7,9,16-trione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LWOAEMJVKDXOEG-GVWZTLLNSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.258 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.704 |
| Compound Name | Laxiflorin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8195234000000005 |
| Inchi | InChI=1S/C20H24O5/c1-9-10-4-5-11-19(7-10,16(9)23)17(24)14(22)15-18(2,3)13-6-12(21)20(11,15)8-25-13/h10-11,13-15,22H,1,4-8H2,2-3H3/t10-,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(=C)C5=O)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