Summary

IMPPAT Phytochemical identifier: IMPHY001831

Phytochemical name: (+)-Lappaconitine

Synonymous chemical names:
lappaconitine

External chemical identifiers:
CID:115161, MolPort-046-418-650

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Chemical structure information

SMILES:
CCN1C[C@@]2(CCC(C34C1C(C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1NC(=O)C

InChI:
InChI=1S/C32H44N2O8/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35)/t19-,20?,22+,23-,24+,25?,26?,27+,29-,30+,31?,32+/m1/s1

InChIKey:
NWBWCXBPKTTZNQ-HQHLYHSSSA-N

DeepSMILES:
CCNC[C@@]CCCCC8CC[C@H]95))[C@@]O)C[C@@H][C@H]C[C@@H]9[C@]7O)[C@H]5OC)))))))OC))))))))OC)))))OC=O)cccccc6NC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1

Scaffold Graph/Node level:
OC(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1

Scaffold Graph level:
CC(CC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1

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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: 2.289

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Chemical structure download