Isolushinin H
PubChem CID: 46849338
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| Compound Synonyms | ISOLUSHININ H, ((1R,2R,4R,5S,9S,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-9-tetracyclo(11.2.1.01,10.04,9)hexadecanyl)methyl acetate, [(1R,2R,4R,5S,9S,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate, CHEMBL1163893 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4R,5S,9S,10S,13S,16R)-2,16-dihydroxy-5-(hydroxymethyl)-5-methyl-14-methylidene-15-oxo-9-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FXCNPYAMOXBWKN-KZUMAVRESA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.905 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.792 |
| Compound Name | Isolushinin H |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.853650400000001 |
| Inchi | InChI=1S/C22H32O6/c1-12-14-5-6-15-21(11-28-13(2)24)8-4-7-20(3,10-23)16(21)9-17(25)22(15,18(12)26)19(14)27/h14-17,19,23,25,27H,1,4-11H2,2-3H3/t14-,15-,16+,17+,19+,20+,21+,22-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12CCC[C@]([C@H]1C[C@H]([C@]34[C@H]2CC[C@H]([C@H]3O)C(=C)C4=O)O)(C)CO |
| 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