Summary

IMPPAT Phytochemical identifier: IMPHY009588

Phytochemical name: Solacauline

Synonymous chemical names:
solacauline

External chemical identifiers:
CID:131750862

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Chemical structure information

SMILES:
OCC1OC(OC2COC(C(C2O)O)OC2COC(C(C2O)O)OC2CCC3(C(=CCC4C3CCC3(C4CC4C3C(C)C3N4CC(CC3)C)C)C2)C)C(C(C1O)O)O

InChI:
InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3

InChIKey:
WNUZFFNCQHQMDD-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCC6O))O))OCCOCCC6O))O))OCCCCC=CCCC6CCCC6CCC5CC)CN5CCCC6))C))))))))))C))))))))C6))C))))))))))))))))CCC6O))O))O

Functional groups:
CC=C(C)C, CN(C)C, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C5CCC5C6CC6C5CC5CCCCN56)C4)OC3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8CCCCC8C7CC65)C4)CC3)CC2)CC1

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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 glycosides

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 1.959

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Chemical structure download