(2R,4S,4aR,6aR,6aR,6bS,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one
PubChem CID: 163030849
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,4S,4aR,6aR,6aR,6bS,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C28H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FKARAOWYAAUAFW-XQNXJKPZSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.527 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.551 |
| Compound Name | (2R,4S,4aR,6aR,6aR,6bS,14aS,14bS)-4,10,11-trihydroxy-2,4a,6a,6a,9,14a-hexamethyl-2,4,5,6,6b,7,8,13,14,14b-decahydro-1H-picen-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 440.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.856018800000001 |
| Inchi | InChI=1S/C28H40O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h14-15,20-21,24,29,31-32H,7-13H2,1-6H3/t15-,20-,21-,24-,25+,26-,27-,28+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@H]3CCC5=C(C(=C(C=C54)O)O)C)C)C)C)([C@@H](C1=O)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adenopeltis Colliguaya (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bituminaria Bituminosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chrozophora Obliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Coleus Garckeanus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dalbergia Stipulacea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Elaeagnus Commutata (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Eucalyptus Flocktoniae (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Flindersia Brayleyana (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Gerbera Piloselloides (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Heracleum Sphondylium (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Jungermannia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Kummerowia Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Meconopsis Napaulensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Merremia Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Millettia Conraui (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Palafoxia Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Pedicularis Condensata (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Perityle Vaseyi (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Phoebe Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Porella Swartziana (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Quercus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Rheum Webbianum (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Salacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Salvia Coulteri (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Satureja Cuneifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Senecio Flavus (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Sida Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Solanum Sisymbriifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Thymbra Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Turraeanthus Mannii (Plant) Rel Props:Source_db:cmaup_ingredients