Summary

IMPPAT Phytochemical identifier: IMPHY006271

Phytochemical name: 5alpha-Spirostan-9-ol, 3beta-amino-, (25R)-

Synonymous chemical names:
paniculidine

External chemical identifiers:
CID:586927

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Chemical structure information

SMILES:
CC1CCC2(OC1)OC1C(C2C)C2(C(C1)C1CCC3C(C1(CC2)O)(C)CCC(C3)N)C

InChI:
InChI=1S/C27H45NO3/c1-16-7-10-27(30-15-16)17(2)23-22(31-27)14-21-20-6-5-18-13-19(28)8-9-25(18,4)26(20,29)12-11-24(21,23)3/h16-23,29H,5-15,28H2,1-4H3

InChIKey:
TYTOQBWFLJGSRP-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10))O))C)CCCC6)N))))))))))C

Functional groups:
CN, CO, COC(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: 3.162

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Chemical structure download