Cuneataside C
PubChem CID: 11503277
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| Compound Synonyms | Cuneataside C, 871720-16-0, CHEMBL376387, FS-8443, (2R,3S,4S,5R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 199.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.6 |
| Molecular Formula | C19H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBHKVQMODMELAS-OTCFHACESA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.271 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.041 |
| Compound Name | Cuneataside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6100360064516138 |
| Inchi | InChI=1S/C19H28O12/c20-7-19(27)8-30-18(16(19)26)29-6-12-13(23)14(24)15(25)17(31-12)28-4-3-9-1-2-10(21)11(22)5-9/h1-2,5,12-18,20-27H,3-4,6-8H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)O)O)(CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sargentodoxa Cuneata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all