(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde
PubChem CID: 44445806
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL249081 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Uniprot Id | n.a. |
| Iupac Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C28H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMNREHIXCIWCGI-OIAVFDJJSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.086 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.267 |
| Compound Name | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3297316000000023 |
| Inchi | InChI=1S/C28H40O10/c1-25-6-3-18-19(28(25,35)9-5-17(25)15-10-21(31)36-12-15)4-8-27(34)11-16(2-7-26(18,27)14-29)38-24-23(33)22(32)20(30)13-37-24/h10,14,16-20,22-24,30,32-35H,2-9,11-13H2,1H3/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,27-,28-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)C=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: