Daucosterin acetate
PubChem CID: 12895763
Connections displayed (default: 10).
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| Compound Synonyms | Daucosterin acetate |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.5 |
| Molecular Formula | C43H68O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCNOHQSTTZAMOE-STUKLFKUSA-N |
| Fcsp3 | 0.8604651162790697 |
| Logs | -5.375 |
| Rotatable Bond Count | 17.0 |
| Logd | 5.727 |
| Compound Name | Daucosterin acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 744.481 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 744.481 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 745.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.315743400000002 |
| Inchi | InChI=1S/C43H68O10/c1-11-30(24(2)3)13-12-25(4)34-16-17-35-33-15-14-31-22-32(18-20-42(31,9)36(33)19-21-43(34,35)10)52-41-40(51-29(8)47)39(50-28(7)46)38(49-27(6)45)37(53-41)23-48-26(5)44/h14,24-25,30,32-41H,11-13,15-23H2,1-10H3/t25-,30-,32+,33+,34-,35+,36+,37-,38-,39+,40-,41-,42+,43-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acicarpha Tribuloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Tianschanicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aniba Rosaeodora (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ariocarpus Fissuratus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bidens Tripartita (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cacalia Robusta (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Centaurea Arbutifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Centaurea Musimomum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Chlamydomonas Allensworthii (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Codonopsis Cordifolioidea (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Corydalis Sewerzowi (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Dahlstedtia Pentaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Flemingia Philippinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Genista Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Gomphostemma Parviflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Hippobroma Longiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Onoseris Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Piper Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Psilotum Nudum (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Senecio Zoellneri (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Solanum Diflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Staehelina Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Trapa Bicornis (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Vallaris Heynei (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Vellozia Streptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Xyris Indica (Plant) Rel Props:Source_db:cmaup_ingredients