Summary

IMPPAT Phytochemical identifier: IMPHY000848

Phytochemical name: Solasodiene

Synonymous chemical names:
solasodiene

External chemical identifiers:
CID:495009

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Chemical structure information

SMILES:
CC1CCC2(NC1)OC1C(C2C)C2(C(C1)C1CC=C3C(C1CC2)(C)CCC=C3)C

InChI:
InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3

InChIKey:
OYNIUJOJEWHJPN-UHFFFAOYSA-N

DeepSMILES:
CCCCCNC6))OCCC5C))CCC5)CCC=CCC6CC%10)))C)CCC=C6))))))))))C

Functional groups:
CC=CC(C)=CC, CNC(C)(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2=CCC3C(CCC4C5CC6(CCCCN6)OC5CC43)C2CC1

Scaffold Graph/Node level:
C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)NC1

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: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 3.277

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Chemical structure download