This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Beta-(3,4-Dihydroxyphenyl)Ethyl-3-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside

PubChem CID: 51042402

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms CHEMBL1689259, CHEBI:68343, beta-(3,4-dihydroxyphenyl)ethyl-3-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside, ((2R,3R,4S,5R,6R)-3-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-2-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2R,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Beta-(3,4-Dihydroxyphenyl)Ethyl-3-O-E-Caffeoyl-O-(Beta-D-Apiofuranosyl-(1->2))-Beta-D-Glucopyranoside, BDBM50339149, Q27136840
Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 43.0
Isotope Atom Count 0.0
Molecular Complexity 921.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Uniprot Id P11511
Iupac Name [(2R,3R,4S,5R,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Target Id NPT441
Xlogp -0.1
Molecular Formula C28H34O15
Prediction Swissadme 0.0
Inchi Key YWKLZOGFDAIZCI-FQMHKDNFSA-N
Fcsp3 0.4642857142857143
Logs -2.211
Rotatable Bond Count 12.0
Logd -0.113
Compound Name Beta-(3,4-Dihydroxyphenyl)Ethyl-3-O-E-Caffeoyl-O-[Beta-D-Apiofuranosyl-(1->2)]-Beta-D-Glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 610.19
Formal Charge 0.0
Monoisotopic Mass 610.19
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 610.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 1.0
Esol -2.9896146279069793
Inchi InChI=1S/C28H34O15/c29-11-20-22(36)23(42-21(35)6-3-14-1-4-16(31)18(33)9-14)24(43-27-25(37)28(38,12-30)13-40-27)26(41-20)39-8-7-15-2-5-17(32)19(34)10-15/h1-6,9-10,20,22-27,29-34,36-38H,7-8,11-13H2/b6-3+/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)O)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)(CO)O
Nring 4.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Lepisorus Contortus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
Back to Browse   Back to Home