Laxiflorin Q
PubChem CID: 60154785
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| Compound Synonyms | Laxiflorin Q, (1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo(10.2.2.01,10.02,7)hexadecane-5-carboxylic acid, (1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecane-5-carboxylic acid, CHEMBL2088264 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5R,7R,9S,10R,12R)-9-hydroxy-11,11-dimethyl-8,15-dioxo-13-oxatetracyclo[10.2.2.01,10.02,7]hexadecane-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C18H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XLWLLHXGWCWQSW-BUFZCUASSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.238 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.704 |
| Compound Name | Laxiflorin Q |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.130480800000001 |
| Inchi | InChI=1S/C18H24O6/c1-17(2)12-6-11(19)18(7-24-12)10-4-3-8(16(22)23)5-9(10)13(20)14(21)15(17)18/h8-10,12,14-15,21H,3-7H2,1-2H3,(H,22,23)/t8-,9-,10-,12-,14-,15-,18-/m1/s1 |
| Smiles | CC1([C@H]2CC(=O)[C@@]3([C@@H]1[C@@H](C(=O)[C@H]4[C@H]3CC[C@H](C4)C(=O)O)O)CO2)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients