Summary

IMPPAT Phytochemical identifier: IMPHY006196

Phytochemical name: Gymnaconitine

Synonymous chemical names:
gymnaconitine

External chemical identifiers:
CID:6442091

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Chemical structure information

SMILES:
COCC12CCC(C34C2CC(C3N(C1)CC)C1(C2C4CC(C2OC(=O)/C=C/c2ccc(c(c2)OC)OC)C(C1)OC)O)O

InChI:
InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)12-11-27(36)34-21-14-20-25(42-5)16-33(38,22(31(34)35)15-26(32)34)29(21)30(20)43-28(37)10-8-19-7-9-23(40-3)24(13-19)41-4/h7-10,13,20-22,25-27,29-31,36,38H,6,11-12,14-18H2,1-5H3/b10-8+

InChIKey:
OSGULNOCFPGGSK-CSKARUKUSA-N

DeepSMILES:
COCCCCCCC6CCC5NC%11)CC))))CCC7CCC5OC=O)/C=C/cccccc6)OC)))OC)))))))))))CC7)OC)))))))O))))))O

Functional groups:
CN(C)C, CO, COC, c/C=C/C(=O)OC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1C2CCC3C4CC5C6CCCC5(C(C2)C31)C4NC6

Scaffold Graph level:
CC(CCC1CCCCC1)CC1C2CCC3C4CC5C6CCCC5(C4CC6)C(C2)C13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 2.783

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Chemical structure download