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Parvifloroside A

PubChem CID: 46883312

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Compound Synonyms PARVIFLOROSIDE A, ((2R,3S,4S,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-4-hydroxy-2-(hydroxymethyl)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL1077924, 2-(3,4-Dihydroxyphenyl)-ethyl-O-alpha-L-rhamnopyranosyl-(1-2)-4-O-e-caffeoyl-beta-D-glucopyranoside, 934281-40-0
Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 44.0
Isotope Atom Count 0.0
Molecular Complexity 936.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Xlogp -0.5
Molecular Formula C29H36O15
Prediction Swissadme 0.0
Inchi Key NFBNGFRFMOYOCE-WBQNLKOCSA-N
Fcsp3 0.4827586206896552
Logs -2.164
Rotatable Bond Count 11.0
Logd 0.064
Compound Name Parvifloroside A
Prediction Hob Swissadme 0.0
Exact Mass 624.205
Formal Charge 0.0
Monoisotopic Mass 624.205
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 624.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Esol -2.8732885818181844
Inchi InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)28(41-13)44-27-25(39)26(43-21(35)7-4-14-2-5-16(31)18(33)10-14)20(12-30)42-29(27)40-9-8-15-3-6-17(32)19(34)11-15/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25-,26+,27+,28-,29+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([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)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0