Summary

IMPPAT Phytochemical identifier: IMPHY008544

Phytochemical name: Glucostrophalloside

Synonymous chemical names:
glucostrophalloside

External chemical identifiers:
CID:49799515, ChEMBL:CHEMBL1169678, ZINC:ZINC000095539445

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O[C@H]3CC[C@]4([C@](C3)(O)CC[C@@H]3[C@@H]4CC[C@]4([C@]3(O)CC[C@@H]4C3=CC(=O)OC3)C)C=O)O[C@@H]([C@H]2O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C35H52O15/c1-16-24(39)29(50-30-27(42)26(41)25(40)22(13-36)49-30)28(43)31(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22-,24-,25-,26+,27-,28-,29-,30+,31-,32-,33+,34+,35+/m1/s1

InChIKey:
KZTRRNWHCITOHG-BEIGQCAMSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CC(OC6CCCCO6)CCO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCCC(CC6CCCCC6)C5)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: 2.828

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Chemical structure download