Summary

IMPPAT Phytochemical identifier: IMPHY000948

Phytochemical name: Uscharidin

Synonymous chemical names:
uscharidin

External chemical identifiers:
CID:441874, ChEMBL:CHEMBL449207, ChEBI:9913, ZINC:ZINC000008234216, FDASRS:2GU13C5298, SureChEMBL:SCHEMBL2207486

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Chemical structure information

SMILES:
O=C[C@]12C[C@H]3O[C@@]4(O)C(=O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C

InChI:
InChI=1S/C29H38O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-22,25,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,25+,26-,27-,28+,29+/m1/s1

InChIKey:
YOCULAYFPPWLRI-OLEQQPCLSA-N

DeepSMILES:
O=C[C@]C[C@H]O[C@@]O)C=O)C[C@H]O[C@H]6O[C@@H]%10C[C@@H]%14CC[C@@H][C@@H]%18CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))))C

Functional groups:
CC1=CC(=O)OC1, CC=O, CO, O=C1CCO[C@H]2OCCO[C@@]12O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CC5OC6C(=O)CCOC6OC5CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CC5OC6C(O)CCOC6OC5CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CC5CC6C(C)CCCC6CC5CC4CCC23)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: 3.455

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Chemical structure download