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Furcatin

PubChem CID: 442789

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Compound Synonyms Furcatin, 499-33-2, CHEBI:5196, (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol, CHEMBL2152487, C10458, AC1L9DEW, p-allylphenyl 6-O-beta-D-apiofuranosyl-beta-D-glucopyranoside, SCHEMBL14075607, DTXSID30964469, FF23623, Q27106687, beta-D-apiofuranosyl-(1->6)-D-glucopyranosyl-4-(prop-2-en-1-yl)phenyl, 4-(Prop-2-en-1-yl)phenyl 6-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranoside, (2S,3R,4S,5S,6R)-2-(4-Allylphenoxy)-6-((((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4S,5S,6R)-2-(4-allylphenoxy)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]tetrahydropyran-3,4,5-triol, 4-(2-Propen-1-yl)phenyl 6-O-D-apio-b-D-furanosyl-b-D-glucopyranoside, p-Allylphenyl 6-O-b-D-apiofuranosyl-b-D-glucopyranoside, 4-(prop-2-en-1-yl)phenyl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-beta-D-glucopyranoside
Topological Polar Surface Area 158.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 554.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-prop-2-enylphenoxy)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp -0.9
Molecular Formula C20H28O10
Prediction Swissadme 0.0
Inchi Key HLTAEJNADMCLOV-LTRJMQNCSA-N
Fcsp3 0.6
Logs -2.616
Rotatable Bond Count 8.0
Logd -0.265
Compound Name Furcatin
Prediction Hob Swissadme 0.0
Exact Mass 428.168
Formal Charge 0.0
Monoisotopic Mass 428.168
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 428.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -1.5240908000000006
Inchi InChI=1S/C20H28O10/c1-2-3-11-4-6-12(7-5-11)29-18-16(24)15(23)14(22)13(30-18)8-27-19-17(25)20(26,9-21)10-28-19/h2,4-7,13-19,21-26H,1,3,8-10H2/t13-,14-,15+,16-,17+,18-,19-,20-/m1/s1
Smiles C=CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0