6alpha-Hydroxystigmast-4-en-3-one
PubChem CID: 9867274
Connections displayed (default: 10).
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| Compound Synonyms | 6alpha-hydroxystigmast-4-en-3-one, CHEMBL4457094, 6??-Hydroxystigmast-4-en-3-one, AKOS040734400 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Molecular Formula | C29H48O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWNCBADONFSAAW-GZUVQALYSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -5.703 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.884 |
| Compound Name | 6alpha-Hydroxystigmast-4-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.141946200000002 |
| Inchi | InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27+,28-,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amomum Sulcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Austrobaileya Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bauhinia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bosistoa Floydii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cassia Artemisioides (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Centaurea Dealbata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Crinum Latifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Euphorbia Jaxartica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Hedysarum Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Leitneria Floridana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Malva Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Micromelum Integerrimum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Notholaena Aschenborniana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Papaver Glaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Quercus Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Salvia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Sarcophyton Latum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Schlumbergera Truncata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Thermopsis Mollis (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Veronica Intercedens (Plant) Rel Props:Source_db:cmaup_ingredients