Summary

IMPPAT Phytochemical identifier: IMPHY000317

Phytochemical name: Laxogenin

Synonymous chemical names:
laxogenin

External chemical identifiers:
CID:10950057, ZINC:ZINC000070691911, FDASRS:HT7W184YG4, SureChEMBL:SCHEMBL4027062

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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(=O)[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C

InChI:
InChI=1S/C27H42O4/c1-15-5-10-27(30-14-15)16(2)24-23(31-27)13-20-18-12-22(29)21-11-17(28)6-8-25(21,3)19(18)7-9-26(20,24)4/h15-21,23-24,28H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21-,23+,24+,25-,26+,27-/m1/s1

InChIKey:
WOJKRRDDERNLBU-BOYSPROGSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C(CCC3C4CC5(CCCCO5)OC4CC32)C2CCCCC12

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CC5(CCCCO5)OC4CC32)C2CCCCC12

Scaffold Graph level:
CC1CC2C(CCC3C4CC5(CCCCC5)CC4CC32)C2CCCCC12

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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: 3.215

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Chemical structure download