[(3S,3aR,4S,6aR,8R,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 11360021
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL517322 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(3S,3aR,4S,6aR,8R,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CCBNOSMFTUQQLZ-OPCFMFSHSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.228 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.759 |
| Compound Name | [(3S,3aR,4S,6aR,8R,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2085490000000005 |
| Inchi | InChI=1S/C19H24O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h11-17,20-21H,1-3,5-7H2,4H3/t11-,12-,13+,14-,15-,16+,17+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C)[C@@H]3C[C@H](C(=C)[C@@H]3[C@H]2OC1=O)O)OC(=O)C(=C)CO |
| Nring | 3.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all - 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
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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
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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:Reference: - 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: