Bidentatoside
PubChem CID: 21592407
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | bidentatoside, CHEMBL525990 |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (4aR,5R,7S,8S,8aS)-5-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-(carboxymethoxy)-2,8-dihydroxy-3,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-2,7-dicarboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C47H70O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSASUDJULLHLOS-BQUHXHDSSA-N |
| Fcsp3 | 0.8723404255319149 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Bidentatoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 954.446 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 954.446 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 955.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.341153400000004 |
| Inchi | InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-34-32(31(54)33(64-37)35(55)56)67-47(60,38(57)58)40(65-34)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)/t22-,23+,24-,25+,26-,28+,29-,30+,31-,32-,33-,34+,36-,37+,40?,43-,44+,45+,46-,47?/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@H]8[C@H]([C@@H]([C@H](O7)C(=O)O)O)OC(C(O8)OCC(=O)O)(C(=O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients