Catunaroside
PubChem CID: 56595480
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CATUNAROSIDE, CHEMBL2272142 |
|---|---|
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | False |
| Molecular Formula | C53H86O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDXHUBXAQHLOJE-WFWWCDJVSA-N |
| Fcsp3 | 0.9433962264150944 |
| Rotatable Bond Count | 12.0 |
| Compound Name | Catunaroside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1090.56 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1090.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1091.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.574337600000006 |
| Inchi | InChI=1S/C53H86O23/c1-48(2)14-16-53(47(68)76-45-39(66)36(63)33(60)25(19-55)71-45)17-15-51(6)22(30(53)42(48)67)8-9-28-50(5)12-11-29(49(3,4)27(50)10-13-52(28,51)7)73-46-41(75-43-37(64)31(58)23(57)21-69-43)40(34(61)26(20-56)72-46)74-44-38(65)35(62)32(59)24(18-54)70-44/h8,23-46,54-67H,9-21H2,1-7H3/t23-,24-,25-,26-,27+,28-,29+,30-,31+,32-,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,46+,50+,51-,52-,53+/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)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]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catunaregam Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients