Summary

IMPPAT Phytochemical identifier: IMPHY000074

Phytochemical name: Uscharin

Synonymous chemical names:
uscharin

External chemical identifiers:
CID:11261800, ChEMBL:CHEMBL500585, ZINC:ZINC000042803994, FDASRS:L7XQV67FTV

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Chemical structure information

SMILES:
O=C[C@]12C[C@H]3O[C@]4(O)[C@H](O[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)O[C@@H](C[C@@]14SCC=N1)C

InChI:
InChI=1S/C31H41NO8S/c1-17-13-30(32-9-10-41-30)31(36)26(38-17)39-23-12-19-3-4-22-21(28(19,16-33)14-24(23)40-31)5-7-27(2)20(6-8-29(22,27)35)18-11-25(34)37-15-18/h9,11,16-17,19-24,26,35-36H,3-8,10,12-15H2,1-2H3/t17-,19+,20-,21+,22-,23-,24-,26+,27-,28-,29+,30+,31-/m1/s1

InChIKey:
DONIPVCAKBPJLH-IGACXKNBSA-N

DeepSMILES:
O=C[C@]C[C@H]O[C@]O)[C@H]O[C@@H]6C[C@@H]%10CC[C@@H][C@@H]%14CC[C@][C@]6O)CC[C@@H]5C=CC=O)OC5)))))))))C))))))))))))O[C@@H]C[C@]6SCC=N5))))))C

Functional groups:
CC1=CC(=O)OC1, CC=O, CO, O[C@@]12OCCO[C@@H]1OCC[C@@]21N=CCS1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CC5OC6C(OCCC67N=CCS7)OC5CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CC5OC6C(OCCC67NCCS7)OC5CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CC5CC6C(CCCC67CCCC7)CC5CC4CCC23)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: 3.408

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Chemical structure download