Omubioside
PubChem CID: 56602471
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | omubioside, CHEBI:69037, 3-(2,2-dimethyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-6-yl)propanoic acid, 3-[2,2-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-6-yl]propanoic acid, CHEMBL1928406, Q27137380 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[2,2-dimethyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-6-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C26H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQAQCZORTDQVFT-LMYULTQQSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -5.28 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.16 |
| Compound Name | Omubioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8358720000000024 |
| Inchi | InChI=1S/C26H36O14/c1-26(2)8-7-12-13(40-26)5-3-11(4-6-16(28)29)23(12)39-25-22(35)20(33)18(31)15(38-25)10-36-24-21(34)19(32)17(30)14(9-27)37-24/h3,5,7-8,14-15,17-22,24-25,27,30-35H,4,6,9-10H2,1-2H3,(H,28,29)/t14-,15-,17-,18-,19+,20+,21-,22-,24-,25+/m1/s1 |
| Smiles | CC1(C=CC2=C(O1)C=CC(=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)CCC(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pholidota Articulata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Tetraclinis Articulata (Plant) Rel Props:Reference: