Summary

IMPPAT Phytochemical identifier: IMPHY001281

Phytochemical name: ranmogenin A

Synonymous chemical names:
ranmogenin a

External chemical identifiers:
CID:44559462, ChEMBL:CHEMBL516162, ZINC:ZINC000042877472

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Chemical structure information

SMILES:
C=C1CC[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@H](O)C[C@@H]([C@@H]3O)O)O)C

InChI:
InChI=1S/C27H42O6/c1-14-5-10-27(32-13-14)15(2)22-20(33-27)11-18-16-6-9-26(31)23(30)19(28)12-21(29)25(26,4)17(16)7-8-24(18,22)3/h15-23,28-31H,1,5-13H2,2-4H3/t15-,16+,17-,18-,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1

InChIKey:
LLALJIDXOPBDFG-NPTSYTKOSA-N

DeepSMILES:
C=CCC[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@H]O)C[C@@H][C@@H]6O))O)))))O))))))C

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

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Molecular scaffolds

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

Scaffold Graph/Node level:
CC1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1

Scaffold Graph level:
CC1CCC2(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: 3.611

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Chemical structure download