Isolushinin D
PubChem CID: 46906438
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| Compound Synonyms | ISOLUSHININ D, ((1S,2S,3S,5S,8S,9S,11R,16S,18R)-18-hydroxy-16-methoxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo(7.6.2.15,8.01,11.02,8)octadecan-3-yl) acetate, [(1S,2S,3S,5S,8S,9S,11R,16S,18R)-18-hydroxy-16-methoxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate, CHEMBL1165370 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3S,5S,8S,9S,11R,16S,18R)-18-hydroxy-16-methoxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZJPAFQOCRUACX-TVUWESQNSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.687 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.601 |
| Compound Name | Isolushinin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.787918600000001 |
| Inchi | InChI=1S/C23H32O6/c1-11-13-9-14(28-12(2)24)17-22-8-6-7-21(3,4)15(22)10-16(29-20(22)27-5)23(17,18(11)25)19(13)26/h13-17,19-20,26H,1,6-10H2,2-5H3/t13-,14-,15+,16-,17-,19+,20-,22-,23+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H]([C@]3([C@@H]1[C@]45CCCC([C@H]4C[C@@H]3O[C@@H]5OC)(C)C)C(=O)C2=C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients