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Acanthoside B

PubChem CID: 443024

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Compound Synonyms Acanthoside B, 7374-79-0, Eleutheroside e1, (+)-syringaresinol beta-D-glucoside, CHEBI:28603, (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (+)-Syringaresinol O-beta-D-glucoside, (7alpha,7'alpha,8alpha,8'alpha)-4'-(beta-D-glucopyranosyloxy)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignan-4-ol, (2S,3R,4S,5S,6R)-2-(4-((3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, Siberian ginseng P.E., (+)-Syringaresinol O-beta-D-glucopyranoside, Syringaresinol I2-D-glucoside, Syringaresinol 4'-O-glucoside, Syringaresinol beta-D-glucoside, MEGxp0_000366, CHEMBL1077080, SCHEMBL20853420, ACon1_001107, DTXSID10994623, (+)-Syringaresinol b-D-glucoside, (2S,3R,4S,5S,6R)-2-(4-((3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-[4-[(3R,3aS,6R,6aS)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, HY-N2807, Syringaresinol 4'-O-glucopyranoside, (+)-Syringaresinol I2-D-glucoside, (+)-Syringaresinol O-b-D-glucoside, (+)-Syringaresinol O-I2-D-glucoside, AKOS032948390, (+)-Syringaresinol I2-D-glucopyranoside, NCGC00169670-01, b-D-Glucopyranoside,2,6-dimethoxy-4-[(1S,3aR,4S,6aR)-tetrahydro-4-(4-hydroxy-3,5-dimethoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl, FS153847, MS-30415, Syringaresinol 4'-O-I2-D-glucopyranoside, (+)-Syringaresinol beta-D-glucopyranoside, (+)-Syringaresinol O-I2-D-glucopyranoside, 1ST166142, Syringaresinol 4'-O-beta-D-glucopyranoside, (+)-Syringaresinol 4'-O-I2-glucopyranoside, CS-0023357, D85082, A866031, BRD-K68412073-001-01-1, Q27103792, 4-[(1S,3aR,4S,6aR)-4-(4-Hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside, 4-[4-(4-Hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenyl hexopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 175.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(C3CCC4C(C5CCCCC5)CCC34)CC2)CC1
Np Classifier Class Furofuranoid lignans
Deep Smiles OC[C@H]O[C@@H]OccOC))cccc6OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 41.0
Classyfire Class Lignan glycosides
Scaffold Graph Node Level C1CCC(C2OCC3C2COC3C2CCC(OC3CCCCO3)CC2)CC1
Isotope Atom Count 0.0
Molecular Complexity 807.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 0.4
Gsk 4 400 Rule False
Molecular Formula C28H36O13
Scaffold Graph Node Bond Level c1ccc(C2OCC3C(c4ccc(OC5CCCCO5)cc4)OCC23)cc1
Prediction Swissadme 0.0
Inchi Key WEKCEGQSIIQPAQ-IRBNZIFYSA-N
Silicos It Class Soluble
Fcsp3 0.5714285714285714
Logs -3.633
Rotatable Bond Count 9.0
Logd 1.367
Synonyms acanthoside b
Esol Class Soluble
Functional Groups CO, COC, cO, cOC, cO[C@@H](C)OC
Compound Name Acanthoside B
Prediction Hob Swissadme 0.0
Exact Mass 580.216
Formal Charge 0.0
Monoisotopic Mass 580.216
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 580.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.3267999658536596
Inchi InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1
Smiles COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Lignans

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