Catunaroside A
PubChem CID: 56595355
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CATUNAROSIDE A, CHEMBL2272412 |
|---|---|
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (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-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C47H76O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HALDNJNIWPAVRZ-CXGQETIFSA-N |
| Fcsp3 | 0.9361702127659576 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Catunaroside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.503 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 928.503 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 929.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.907363400000005 |
| Inchi | InChI=1S/C47H76O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(28(47)37(42)57)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)63-40-36(65-38-33(55)29(51)22(50)20-60-38)35(31(53)24(19-49)62-40)64-39-34(56)32(54)30(52)23(18-48)61-39/h8,22-40,48-57H,9-20H2,1-7H3,(H,58,59)/t22-,23-,24-,25+,26-,27+,28-,29+,30-,31-,32+,33-,34-,35+,36-,37+,38+,39+,40+,44+,45-,46-,47+/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)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)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;npass_chem_all