Summary

IMPPAT Phytochemical identifier: IMPHY007652

Phytochemical name: Asperagenin

Synonymous chemical names:
asperagenin

External chemical identifiers:
CID:76961652, ChEBI:172120, ZINC:ZINC000306120602, FDASRS:56JLP9B53W

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Chemical structure information

SMILES:
O[C@H]1CC[C@]2([C@@H](C1)[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]1[C@@H]2[C@H](C)[C@]2(O1)CC[C@@](CO2)(C)O)C)C

InChI:
InChI=1S/C27H44O5/c1-15-23-22(32-27(15)10-9-24(2,30)14-31-27)13-19-17-12-21(29)20-11-16(28)5-7-25(20,3)18(17)6-8-26(19,23)4/h15-23,28-30H,5-14H2,1-4H3/t15-,16-,17+,18-,19-,20-,21-,22-,23-,24+,25+,26-,27+/m0/s1

InChIKey:
ILVZNZHXRYGRGV-UYLOAILUSA-N

DeepSMILES:
O[C@H]CC[C@][C@@H]C6)[C@@H]O)C[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@]O5)CC[C@@]CO6))C)O))))))))))C)))))))))C

Functional groups:
CO, CO[C@@](C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Spirostane steroids

NP-Likeness score: 3.174

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Chemical structure download