Bipindoside
PubChem CID: 11953918
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bipindoside, 6246-79-3, 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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, CHEBI:3115, DTXSID401129364, C08851, Q27105945, (3I(2),5I(2),11I+/-)-3-[(6-Deoxy-I+/--L-talopyranosyl)oxy]-5,11,14-trihydroxycard-20(22)-enolide |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | 3-[(3S,5S,8R,9S,10R,11R,13R,14S,17R)-5,11,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-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 | -0.1 |
| Molecular Formula | C29H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRORFDCUNLGVJF-NKSXRMIXSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.182 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.797 |
| Compound Name | Bipindoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0306982000000033 |
| Inchi | InChI=1S/C29H44O10/c1-14-22(32)23(33)24(34)25(38-14)39-16-4-7-26(2)21-18(5-8-28(26,35)11-16)29(36)9-6-17(15-10-20(31)37-13-15)27(29,3)12-19(21)30/h10,14,16-19,21-25,30,32-36H,4-9,11-13H2,1-3H3/t14-,16-,17+,18+,19+,21+,22+,23+,24+,25-,26+,27+,28-,29-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Sarmentosus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cocculus Sarmentosus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Strophanthus Divaricatus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Strophanthus Eminii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Strophanthus Gratus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Strophanthus Hispidus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Strophanthus Ichii (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Strophanthus Preussii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Strophanthus Sarmentosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Strophanthus Thollonii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Strophanthus Wallichii (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Strophanthus Wightianus (Plant) Rel Props:Reference: