Isolushinin G
PubChem CID: 46849337
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| Compound Synonyms | ISOLUSHININ G, ((1R,2R,4R,9S,10S,11R,12R,13S,16R)-2,11,12,16-tetrahydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetate, [(1R,2R,4R,9S,10S,11R,12R,13S,16R)-2,11,12,16-tetrahydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate, CHEMBL1165343 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,4R,9S,10S,11R,12R,13S,16R)-2,11,12,16-tetrahydroxy-5,5-dimethyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OERATICAMRWIDC-ZWOBSMHRSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.899 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.692 |
| Compound Name | Isolushinin G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5589442000000013 |
| Inchi | InChI=1S/C22H32O7/c1-10-14-15(25)16(26)17-21(9-29-11(2)23)7-5-6-20(3,4)12(21)8-13(24)22(17,18(10)27)19(14)28/h12-17,19,24-26,28H,1,5-9H2,2-4H3/t12-,13-,14-,15-,16+,17+,19-,21+,22-/m1/s1 |
| Smiles | CC(=O)OC[C@@]12CCCC([C@H]1C[C@H]([C@]34[C@H]2[C@H]([C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients