cynarashcoloside B
PubChem CID: 44144277
Connections displayed (default: 10).
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| Compound Synonyms | cynarashcoloside B, MLS002473228, CHEMBL1886093, HMS2205K09, SMR001397315 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Uniprot Id | P83916, O75496, P27695 |
| Iupac Name | (3S,3aR,4S,6aR,8S,9S,9aR,9bR)-8-hydroxy-3,9-dimethyl-6-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C21H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOYYQYRAKVYWCI-WCRLOTECSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.886 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.925 |
| Compound Name | cynarashcoloside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0654636000000006 |
| Inchi | InChI=1S/C21H32O9/c1-7-4-12(28-21-18(26)17(25)16(24)13(6-22)29-21)15-9(3)20(27)30-19(15)14-8(2)11(23)5-10(7)14/h8-19,21-26H,1,4-6H2,2-3H3/t8-,9+,10+,11+,12+,13-,14+,15-,16-,17+,18-,19-,21-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@H]([C@@H](C(=O)O3)C)[C@H](CC2=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Amaranthus Spinosus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Astragalus Spinosus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Centaurea Aemulans (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Coccifera (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Merendera Sobolifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Narthecium Asiaticum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Panax Spinosus (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Psorothamnus Arborescens (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Psorothamnus Junceus (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Psorothamnus Polydenius (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Psorothamnus Spinosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Teucrium Asiaticum (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Trachelospermum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Trachelospermum Axillare (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Trachelospermum Jasminoides (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Trachelospermum Lucidum (Plant) Rel Props:Reference: