IMPPAT Phytochemical information:
(+)-Lappaconitine
Summary
IMPPAT Phytochemical identifier: IMPHY001831
Phytochemical name: (+)-Lappaconitine
Synonymous chemical names:lappaconitine
External chemical identifiers:CID:115161, MolPort-046-418-650
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)CInChI:
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/s1InChIKey:
NWBWCXBPKTTZNQ-HQHLYHSSSA-NDeepSMILES:
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)CFunctional groups:
CN(C)C, CO, COC, cC(=O)OC, cNC(C)=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)c1ccccc1Scaffold Graph/Node level:
OC(OC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2)C1CCCCC1Scaffold Graph level:
CC(CC12CCCC34C(CC1)C(CC23)C1CCC2CC1C4C2)C1CCCCC1
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: 2.289
Chemical structure download