Laxiflorin M
PubChem CID: 12967179
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | LAXIFLORIN M, ((1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo(11.2.2.15,8.01,11.02,8)octadecan-7-yl) acetate, [(1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate, CHEMBL517331, 481649-66-5 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5S,7R,8S,10S,11R,13R)-5,10-dihydroxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKMNKANUBIXNBF-UEVALPNXSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.391 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.682 |
| Compound Name | Laxiflorin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8817458000000014 |
| Inchi | InChI=1S/C22H28O7/c1-10-18(29-11(2)23)21-8-20(10,27)6-5-12(21)22-9-28-14(7-13(22)24)19(3,4)16(22)15(25)17(21)26/h12,14-16,18,25,27H,1,5-9H2,2-4H3/t12-,14-,15+,16-,18-,20+,21-,22-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C(=C)[C@@]2(CC[C@@H]3[C@]1(C2)C(=O)[C@H]([C@H]4[C@]35CO[C@@H](C4(C)C)CC5=O)O)O |
| 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