coumaroyl(3-OMe)(-6)Glc(a1-2?)Hex2ulof
PubChem CID: 44202132
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| Compound Synonyms | MLS002473326, CHEMBL1727773, HMS2217O17, AKOS032948201, NCGC00247573-01, SMR001397403 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q96QE3, P63092 |
| Iupac Name | [(2R,3S,4S,5R,6R)-6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C22H30O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMBZZLUIFFOAHR-WVUOLQOHSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -0.97 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.724 |
| Compound Name | coumaroyl(3-OMe)(-6)Glc(a1-2?)Hex2ulof |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 518.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.2704349333333342 |
| Inchi | InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2-6,13-14,16-21,23-25,27-31H,7-9H2,1H3/b5-3+/t13?,14-,16-,17?,18+,19-,20?,21-,22?/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Arillata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all