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Forsythoside B

PubChem CID: 23928102

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Compound Synonyms Forsythoside B, 81525-13-5, [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL5425072, (2R,3R,4R,5R,6R)-2-((((2R,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate, ForsythosideB, Forsythoside-B, ((2R,3R,4R,5R,6R)-2-(((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-4-((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,3R,4R,5R,6R)-2-(((2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-4-((2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, [(2R,3R,4R,5R,6R)-2-[[(2S,3S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, 2-(3,4-Dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-6)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-3)]-beta-D-glucopyranoside 4-[3-(3,4-Dihydroxyphenyl)-2-propenoate], (E)-, Forsythoside B (Standard), MEGxp0_000314, ACon1_000521, GTPL10303, HY-N0029R, DTXSID101317304, HMS3886D20, HY-N0029, BDBM50625753, s9184, AKOS027250812, CCG-270442, CS-6503, FF65573, NCGC00169000-01, AS-56592, DA-73527
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 304.0
Hydrogen Bond Donor Count 11.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCCC1)CC1C(CCC2CCCC2)CC(CCCC2CCCCC2)CC1CC1CCCCC1
Np Classifier Class Cinnamic acids and derivatives, Phenylethanoids
Deep Smiles OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O
Heavy Atom Count 53.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC(CCC1CCCCC1)OC1C(COC2CCCO2)OC(OCCC2CCCCC2)CC1OC1CCCCO1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 1190.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(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
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -1.7
Gsk 4 400 Rule False
Molecular Formula C34H44O19
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OC1C(COC2CCCO2)OC(OCCc2ccccc2)CC1OC1CCCCO1
Prediction Swissadme 0.0
Inchi Key JMBINOWGIHWPJI-UNSOMVRXSA-N
Silicos It Class Soluble
Fcsp3 0.5588235294117647
Logs -2.362
Rotatable Bond Count 14.0
Logd -0.269
Synonyms forsythoside b
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO
Compound Name Forsythoside B
Prediction Hob Swissadme 0.0
Exact Mass 756.248
Formal Charge 0.0
Monoisotopic Mass 756.248
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 756.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -2.685230569811324
Inchi InChI=1S/C34H44O19/c1-15-24(41)25(42)26(43)32(50-15)53-29-27(44)31(47-9-8-17-3-6-19(37)21(39)11-17)51-22(12-48-33-30(45)34(46,13-35)14-49-33)28(29)52-23(40)7-4-16-2-5-18(36)20(38)10-16/h2-7,10-11,15,22,24-33,35-39,41-46H,8-9,12-14H2,1H3/b7-4+/t15-,22+,24-,25+,26+,27+,28+,29+,30-,31+,32-,33+,34+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

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