Summary

IMPPAT Phytochemical identifier: IMPHY000269

Phytochemical name: Oleagenin

Synonymous chemical names:
oleagenin

External chemical identifiers:
CID:101967000

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@@H](C1)CC[C@@]13[C@@H]2CC[C@](C3=O)(C)[C@H](CC1)C1=CC(=O)OC1)C

InChI:
InChI=1S/C23H32O4/c1-21-7-4-16(24)12-15(21)3-9-23-10-5-17(14-11-19(25)27-13-14)22(2,20(23)26)8-6-18(21)23/h11,15-18,24H,3-10,12-13H2,1-2H3/t15-,16+,17-,18-,21+,22-,23+/m1/s1

InChIKey:
WLKITKZNBMSWFH-PWJYONHCSA-N

DeepSMILES:
O[C@H]CC[C@][C@@H]C6)CC[C@][C@@H]6CC[C@]C6=O))C)[C@H]CC8))C=CC=O)OC5))))))))))))))C

Functional groups:
CC(C)=O, CC1=CC(=O)OC1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC34CCC5CCCCC5C3CCC2C4=O)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC34CCC5CCCCC5C3CCC2C4O)CO1

Scaffold Graph level:
CC1CCC(C2CCC34CCC5CCCCC5C3CCC2C4C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 3.115

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Chemical structure download