Summary

IMPPAT Phytochemical identifier: IMPHY012563

Phytochemical name: Acanthoside B

Synonymous chemical names:
acanthoside b

External chemical identifiers:
CID:443024, ChEMBL:CHEMBL1077080, ChEBI:28603, ZINC:ZINC000004098934, SureChEMBL:SCHEMBL20853420, MolPort-001-740-540

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

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

InChIKey:
WEKCEGQSIIQPAQ-IRBNZIFYSA-N

DeepSMILES:
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

Functional groups:
CO, COC, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccc(OC5CCCCO5)cc4)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCC(OC3CCCCO3)CC2)CC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CCC4C(C5CCCCC5)CCC34)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.487

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Chemical structure download