Catunaroside B
PubChem CID: 56595356
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| Compound Synonyms | CATUNAROSIDE B, CHEMBL2272411 |
|---|---|
| Topological Polar Surface Area | 275.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1780.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 | 3.2 |
| Is Pains | False |
| Molecular Formula | C48H78O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCJASAIIFCAEHS-IQTXJTFTSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Catunaroside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 926.524 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 926.524 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 927.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.010237000000004 |
| Inchi | InChI=1S/C48H78O17/c1-22-30(51)33(54)35(56)39(60-22)65-38-37(64-40-36(57)34(55)31(52)25(20-49)61-40)32(53)26(21-50)62-41(38)63-29-12-13-45(6)27(44(29,4)5)11-14-47(8)28(45)10-9-23-24-19-43(2,3)15-17-48(24,42(58)59)18-16-46(23,47)7/h9,22,24-41,49-57H,10-21H2,1-8H3,(H,58,59)/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35+,36+,37-,38+,39-,40-,41-,45-,46+,47+,48-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)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