Summary

IMPPAT Phytochemical identifier: IMPHY003886

Phytochemical name: Helveticoside

Synonymous chemical names:
helveticoside, strophanthidin digitoxoside

External chemical identifiers:
CID:441860, ChEBI:5650, ZINC:ZINC000008214480, FDASRS:52OAE3C457, SureChEMBL:SCHEMBL892968, MolPort-002-529-245

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Chemical structure information

SMILES:
O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O

InChI:
InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1

InChIKey:
QBILRDAMJUPXCX-AGAUEGNUSA-N

DeepSMILES:
O=C[C@]CC[C@@H]C[C@@]6O)CC[C@@H][C@@H]%10CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCCCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCCC5)CC4CCC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.151

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Chemical structure download