Stizophyllin
PubChem CID: 13890847
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| Compound Synonyms | Stizophyllin, CHEMBL477890, 1-[(2R,3R,9S,10R,12R,13S,14S)-2,3,12-Trihydroxy-10,13-dimethyl-2,3,6,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 1-[(2R,3R,9S,10R,12R,13S,14S)-2,3,12-trihydroxy-10,13-dimethyl-2,3,6,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IWQKGRNFKYKJHS-KQFCJCSDSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.311 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.815 |
| Compound Name | Stizophyllin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4261962000000006 |
| Inchi | InChI=1S/C21H28O4/c1-11(22)14-6-7-15-13-5-4-12-8-17(23)18(24)10-20(12,2)16(13)9-19(25)21(14,15)3/h5-6,8,15-19,23-25H,4,7,9-10H2,1-3H3/t15-,16-,17+,18+,19+,20-,21+/m0/s1 |
| Smiles | CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](C[C@H]3C2=CCC4=C[C@H]([C@@H](C[C@]34C)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stizophyllum Riparium (Plant) Rel Props:Source_db:npass_chem_all