Summary

IMPPAT Phytochemical identifier: IMPHY000849

Phytochemical name: Plantasioside

Synonymous chemical names:
plantasioside

External chemical identifiers:
CID:44423103, ChEMBL:CHEMBL228185, ZINC:ZINC000028643945

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Chemical structure information

SMILES:
O=C(OC[C@H]1O[C@H]2OC[C@@H](O[C@@H]2[C@H]([C@@H]1O)O)c1ccc(c(c1)O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C23H24O11/c24-13-4-1-11(7-15(13)26)2-6-19(28)31-10-18-20(29)21(30)22-23(34-18)32-9-17(33-22)12-3-5-14(25)16(27)8-12/h1-8,17-18,20-27,29-30H,9-10H2/b6-2+/t17-,18-,20-,21+,22-,23-/m1/s1

InChIKey:
PAPHRQZMDUSBBD-CILOSVJESA-N

DeepSMILES:
O=COC[C@H]O[C@H]OC[C@@H]O[C@@H]6[C@H][C@@H]%10O))O))))cccccc6)O))O)))))))))))))/C=C/cccccc6)O))O

Functional groups:
CO, COC, CO[C@@H](C)OC, c/C=C/C(=O)OC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCC2OC(c3ccccc3)COC2O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCC2OC(C3CCCCC3)COC2O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC2CC(C3CCCCC3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Minor lignans

NP-Likeness score: 1.685

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Chemical structure download