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Beta-(3,4-Dihydroxyphenyl)Ethyl-6-O-E-Caffeoyl-O-(Beta-D-Apiofuranosyl-(1->2))-Beta-D-Glucopyranoside

PubChem CID: 51042401

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Compound Synonyms CHEMBL1689258, CHEBI:68341, beta-(3,4-dihydroxyphenyl)ethyl-6-O-E-caffeoyl-O-[beta-D-apiofuranosyl-(1->2)]-beta-D-glucopyranoside, ((2R,3S,4S,5R,6R)-5-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-3,4-dihydroxyoxan-2-yl)methyl (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-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Beta-(3,4-Dihydroxyphenyl)Ethyl-6-O-E-Caffeoyl-O-(Beta-D-Apiofuranosyl-(1->2))-Beta-D-Glucopyranoside, BDBM50339148, Q27136838
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,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Target Id NPT441
Xlogp -0.6
Molecular Formula C28H34O15
Prediction Swissadme 0.0
Inchi Key NSDMGXRVIBQWAN-FQMHKDNFSA-N
Fcsp3 0.4642857142857143
Logs -2.33
Rotatable Bond Count 12.0
Logd -0.014
Compound Name Beta-(3,4-Dihydroxyphenyl)Ethyl-6-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 -2.6431146279069786
Inchi InChI=1S/C28H34O15/c29-12-28(38)13-41-27(25(28)37)43-24-23(36)22(35)20(11-40-21(34)6-3-14-1-4-16(30)18(32)9-14)42-26(24)39-8-7-15-2-5-17(31)19(33)10-15/h1-6,9-10,20,22-27,29-33,35-38H,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)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)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
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