[(4aS,4bS,7S,8aS,9S,10aS)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-2,5,8-trioxo-6,9,10,10a-tetrahydro-4bH-phenanthren-3-yl] acetate
PubChem CID: 162990047
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aS,4bS,7S,8aS,9S,10aS)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-2,5,8-trioxo-6,9,10,10a-tetrahydro-4bH-phenanthren-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPJCFHARVKYGQI-VXQACOIFSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.36 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.115 |
| Compound Name | [(4aS,4bS,7S,8aS,9S,10aS)-7-ethenyl-8a,9-dihydroxy-1,1,4a,7-tetramethyl-2,5,8-trioxo-6,9,10,10a-tetrahydro-4bH-phenanthren-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8930458000000008 |
| Inchi | InChI=1S/C22H28O7/c1-7-20(5)9-12(24)16-21(6)10-13(29-11(2)23)17(26)19(3,4)14(21)8-15(25)22(16,28)18(20)27/h7,10,14-16,25,28H,1,8-9H2,2-6H3/t14-,15+,16+,20-,21-,22-/m1/s1 |
| Smiles | CC(=O)OC1=C[C@@]2([C@H](C[C@@H]([C@]3([C@H]2C(=O)C[C@@](C3=O)(C)C=C)O)O)C(C1=O)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Ursina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ardisia Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chlorophytum Malayense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ephedra Lomatolepis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Euonymus Maackii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Gentiana Olivieri (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Gnetum Cleistostachyum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Jateorhiza Palmata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lindera Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Maytenus Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Morus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Nicotiana Gossei (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Orthosiphon Stamineus (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Phleum Africanum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Picradeniopsis Oppositifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Pinus Halepensis (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Pinus Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Pterocaulon Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Satureja Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Saussurea Triangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Senecio Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Stephania Succifera (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Stevia Salicifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Tetraria Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Teucrium Alyssifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Vernonia Serratuloides (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients