3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 44445802
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL249248 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 969.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C28H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJCAANBWOIEGPP-RWQXGAIOSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -3.327 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.073 |
| Compound Name | 3-[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.642937000000002 |
| Inchi | InChI=1S/C28H42O9/c1-25-7-3-16(37-24-23(32)22(31)20(29)14-36-24)12-27(25,33)9-5-19-18(25)4-8-26(2)17(6-10-28(19,26)34)15-11-21(30)35-13-15/h11,16-20,22-24,29,31-34H,3-10,12-14H2,1-2H3/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26+,27-,28-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Albescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Saussurea Amara (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Saussurea Bracteata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Saussurea Carthamoides (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Saussurea Cordifolia (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Saussurea Glaciales (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Saussurea Gossypiphora (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Saussurea Involucrata (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Saussurea Jacea (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Saussurea Japonica (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Saussurea Laneana (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Saussurea Laniceps (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Saussurea Lappa (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Saussurea Medusa (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Saussurea Mimborum (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Saussurea Neopulchella (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Saussurea Obvallata (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Saussurea Pantilingiana (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Saussurea Roylei (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Saussurea Salicifolia (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Saussurea Simpsoniana (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Saussurea Stella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Saussurea Superba (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Saussurea Taraxifolia (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Saussurea Triangulata (Plant) Rel Props:Reference: