Summary

IMPPAT Phytochemical identifier: IMPHY005624

Phytochemical name: Icariside E4

Synonymous chemical names:
icariside e4

External chemical identifiers:
CID:21589939, ChEMBL:CHEMBL1923075, ChEBI:68965, ZINC:ZINC000073165968

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Chemical structure information

SMILES:
OCCCc1cc2[C@@H](CO)[C@@H](Oc2c(c1)OC)c1ccc(c(c1)OC)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C26H34O10/c1-13-21(29)22(30)23(31)26(34-13)35-18-7-6-15(11-19(18)32-2)24-17(12-28)16-9-14(5-4-8-27)10-20(33-3)25(16)36-24/h6-7,9-11,13,17,21-24,26-31H,4-5,8,12H2,1-3H3/t13-,17+,21-,22+,23+,24-,26-/m0/s1

InChIKey:
FYWCDZKQBWSMDD-YGYBHAICSA-N

DeepSMILES:
OCCCccc[C@@H]CO))[C@@H]Oc5cc9)OC)))))cccccc6)OC)))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC(c1ccc(OC3CCCCO3)cc1)O2

Scaffold Graph/Node level:
C1CCC(OC2CCC(C3CC4CCCCC4O3)CC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CC4CCCCC4C3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.946

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Chemical structure download