Summary

IMPPAT Phytochemical identifier: IMPHY002021

Phytochemical name: Agapanthagenin

Synonymous chemical names:
agapanthagenin

External chemical identifiers:
CID:15558507, ZINC:ZINC000135635630

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Chemical structure information

SMILES:
C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@]3([C@]([C@H]1CC2)(C)C[C@H]([C@@H](C3)O)O)O)C

InChI:
InChI=1S/C27H44O5/c1-15-5-10-27(31-14-15)16(2)23-22(32-27)11-19-17-6-9-26(30)13-21(29)20(28)12-25(26,4)18(17)7-8-24(19,23)3/h15-23,28-30H,5-14H2,1-4H3/t15-,16+,17-,18+,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1

InChIKey:
IWRHKMTUIIDCDO-FHSZOFNGSA-N

DeepSMILES:
C[C@@H]CC[C@@]OC6))O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@@][C@][C@H]6CC%10)))C)C[C@H][C@@H]C6)O))O))))O))))))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: 3.196

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Chemical structure download