Beta-(4-Hydroxyphenyl)Ethyl-4-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside
PubChem CID: 51042201
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| Compound Synonyms | CHEBI:68340, CHEMBL1689257, beta-(4-hydroxyphenyl)ethyl-4-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside, 2-(4-hydroxyphenyl)ethyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside, ((2R,3S,4S,5R,6R)-5-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-4-hydroxy-2-(hydroxymethyl)-6-(2-(4-hydroxyphenyl)ethoxy)oxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 2-(4-hydroxyphenyl)ethyl 2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-4-O-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranoside, Beta-(4-Hydroxyphenyl)Ethyl-4-O-E-Caffeoyl-O-(Beta-D-Apiofuranosyl-(1->2))-Beta-D-Glucopyranoside, BDBM50339147, Q27136837 |
|---|---|
| Topological Polar Surface Area | 225.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | P11511 |
| Iupac Name | [(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Target Id | NPT441 |
| Xlogp | -0.3 |
| Molecular Formula | C28H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXTPNFUSMTWSFE-JCJVHILYSA-N |
| Fcsp3 | 0.4642857142857143 |
| Logs | -2.443 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.194 |
| Compound Name | Beta-(4-Hydroxyphenyl)Ethyl-4-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.769337771428574 |
| Inchi | InChI=1S/C28H34O14/c29-12-20-23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)22(35)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22+,23-,24-,25+,26-,27+,28-/m1/s1 |
| Smiles | C1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OCCC3=CC=C(C=C3)O)CO)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)(CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepisorus Contortus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all