Summary

IMPPAT Phytochemical identifier: IMPHY010902

Phytochemical name: Methyllycaconitine

Synonymous chemical names:
delsemidine, methyllycaconitine

External chemical identifiers:
CID:5288811, ChEMBL:CHEMBL4454983, ZINC:ZINC000024707797, MolPort-047-114-066

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Chemical structure information

SMILES:
CCN1C[C@@]2(CC[C@@H]([C@]34[C@H]1[C@](O)([C@H]([C@H]23)OC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC)[C@H](C1)OC)O)OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C

InChI:
InChI=1S/C37H50N2O10/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33-,34-,35+,36-,37+/m0/s1

InChIKey:
XLTANAWLDBYGFU-VTLKBQQISA-N

DeepSMILES:
CCNC[C@@]CC[C@@H][C@][C@H]8[C@]O)[C@H][C@H]95)OC)))[C@@][C@@H][C@H]6C[C@@H][C@@H]5OC)))[C@H]C7)OC)))))))O)))))OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C

Functional groups:
CN(C)C, CO, COC, cC(=O)OC, cN1C(=O)CCC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1N1C(=O)CCC1=O

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1N1C(O)CCC1O

Scaffold Graph level:
CC(CCC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1C1C(C)CCC1C

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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: 2.643

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Chemical structure download