Cochinchiside B
PubChem CID: 10370160
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cochinchiside B, ((2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxy-6-((1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl)phenoxy)-6-(hydroxymethyl)oxan-3-yl) benzoate, (2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(2-hydroxy-6-(((1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl)phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoic acid, (2S,3R,4S,5S,6R)-4,5-Dihydroxy-2-(2-hydroxy-6-{[(1R)-1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy]methyl}phenoxy)-6-(hydroxymethyl)oxan-3-yl benzoic acid, [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-hydroxy-6-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] benzoate, CHEMBL463281, 690269-45-5 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[2-hydroxy-6-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C27H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KAXLSURJPZQJPA-KELFPRCHSA-N |
| Fcsp3 | 0.3703703703703703 |
| Logs | -2.908 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.281 |
| Compound Name | Cochinchiside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6215481076923104 |
| Inchi | InChI=1S/C27H28O12/c28-13-18-20(31)21(32)23(38-24(33)15-7-2-1-3-8-15)25(37-18)39-22-16(9-6-10-17(22)29)14-36-26(34)27(35)12-5-4-11-19(27)30/h1-3,5-10,12,18,20-21,23,25,28-29,31-32,35H,4,11,13-14H2/t18-,20-,21+,23-,25+,27?/m1/s1 |
| Smiles | C1CC(=O)C(C=C1)(C(=O)OCC2=C(C(=CC=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC=CC=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Homalium Cochinchinensis (Plant) Rel Props:Source_db:npass_chem_all