Summary

IMPPAT Phytochemical identifier: IMPHY002707

Phytochemical name: Neriaside

Synonymous chemical names:
14-seco-cardenolide, neriaside

External chemical identifiers:
CID:101324843, ZINC:ZINC000255224125

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Chemical structure information

SMILES:
CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@@H](C2)CCC(=O)[C@@H]3CC[C@@]2(C)[C@@H](O)CC[C@@H]2C2=CC(=O)OC2)C)O[C@@H]([C@@H]1O)C

InChI:
InChI=1S/C30H46O8/c1-17-28(34)24(35-4)15-27(37-17)38-20-9-11-29(2)19(14-20)5-7-23(31)22(29)10-12-30(3)21(6-8-25(30)32)18-13-26(33)36-16-18/h13,17,19-22,24-25,27-28,32,34H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,24-,25+,27+,28+,29+,30-/m1/s1

InChIKey:
KUTOHRFWBGRRJP-HKOCHUGDSA-N

DeepSMILES:
CO[C@@H]C[C@H]O[C@H]CC[C@][C@@H]C6)CCC=O)[C@@H]6CC[C@@]C)[C@@H]O)CC[C@@H]5C=CC=O)OC5)))))))))))))))))C))))))O[C@@H][C@@H]6O))C

Functional groups:
CC(C)=O, CC1=CC(=O)OC1, CO, COC, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCCC2CCC2C(=O)CCC3CC(OC4CCCCO4)CCC32)CO1

Scaffold Graph/Node level:
OC1CC(C2CCCC2CCC2C(O)CCC3CC(OC4CCCCO4)CCC32)CO1

Scaffold Graph level:
CC1CCC(C2CCCC2CCC2C(C)CCC3CC(CC4CCCCC4)CCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.048

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Chemical structure download