Summary
IMPPAT Phytochemical identifier: IMPHY010664
Phytochemical name: Methylgymnaconitine
Synonymous chemical names:methyl gymnaconitine, methylgymnaconitine
External chemical identifiers:CID:6442092
Chemical structure information
SMILES:
COCC12CCC(C34C2CC(C3N(C1)CC)C1(C2C4CC(C2OC(=O)/C=C/c2ccc(c(c2)OC)OC)C(C1)OC)O)OCInChI:
InChI=1S/C35H49NO8/c1-7-36-18-33(19-39-2)13-12-28(43-6)35-22-15-21-26(42-5)17-34(38,23(32(35)36)16-27(33)35)30(22)31(21)44-29(37)11-9-20-8-10-24(40-3)25(14-20)41-4/h8-11,14,21-23,26-28,30-32,38H,7,12-13,15-19H2,1-6H3/b11-9+InChIKey:
WLRWZOWXGYYWOQ-PKNBQFBNSA-NDeepSMILES:
COCCCCCCC6CCC5NC%11)CC))))CCC7CCC5OC=O)/C=C/cccccc6)OC)))OC)))))))))))CC7)OC)))))))O))))))OCFunctional groups:
CN(C)C, CO, COC, c/C=C/C(=O)OC, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6Scaffold Graph level:
CC(CCC1CCCCC1)CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Diterpenoids
NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Terpenoid alkaloids
NP-Likeness score: 2.767
Chemical structure download
