(12beta,16beta,17alpha)-16,17-Epoxy-12-hydroxypregna-4,6-diene-3,20-dione
PubChem CID: 16104853
Connections displayed (default: 10).
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| Compound Synonyms | 924910-84-9, CHEMBL219399, SCHEMBL22273462, DTXSID901176372, (12beta,16beta,17alpha)-16,17-Epoxy-12-hydroxypregna-4,6-diene-3,20-dione, (12I(2),16I(2),17I+/-)-16,17-Epoxy-12-hydroxypregna-4,6-diene-3,20-dione |
|---|---|
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,4S,6R,7R,8R,10S,11R)-6-acetyl-8-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadeca-15,17-dien-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C21H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UEKBPJOUDFFTMZ-BFOQGOHBSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.177 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.808 |
| Compound Name | (12beta,16beta,17alpha)-16,17-Epoxy-12-hydroxypregna-4,6-diene-3,20-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8483970000000007 |
| Inchi | InChI=1S/C21H26O4/c1-11(22)21-18(25-21)10-16-14-5-4-12-8-13(23)6-7-19(12,2)15(14)9-17(24)20(16,21)3/h4-5,8,14-18,24H,6-7,9-10H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-,21+/m1/s1 |
| Smiles | CC(=O)[C@@]12[C@@H](O1)C[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3C=CC5=CC(=O)CC[C@]45C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brevicalcaratum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ammodendron Conollyi (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cirsium Dipsacolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cocculus Diversifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Crinum Kirkii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Croton Rhamnifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Cryptotaenia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eria Subsessilis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Hypericum Triquetrifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Isodon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Knightia Deplanchei (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Malva Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Mesembryanthemum Anatomicum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Myrica Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Plantago Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Ptilidium Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Rhododendron Farrerae (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Scutellaria Seleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Solanum Racemigerum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Teucrium Pestalozzae (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Trifolium Apertum (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Tripodanthus Acutifolius (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Veronica Pectinata (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Viguiera Annua (Plant) Rel Props:Source_db:cmaup_ingredients