Summary

IMPPAT Phytochemical identifier: IMPHY013134

Phytochemical name: N-Deacetyllappaconitine

Synonymous chemical names:
n-deacetyl lappaconitine, n-deacetyllappaconitine

External chemical identifiers:
CID:13918939, ChEMBL:CHEMBL509076, MolPort-046-067-707

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Chemical structure information

SMILES:
CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](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)c1ccccc1N

InChI:
InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20+,21-,22+,23+,24?,25+,27-,28+,29+,30+/m1/s1

InChIKey:
VSUODASNSRJNCP-QZKFWBPUSA-N

DeepSMILES:
CCNC[C@@]CC[C@@H][C@]C8[C@H]C[C@H]95))[C@@]O)C[C@@H][C@H]C[C@@H]9[C@]7O)[C@H]5OC)))))))OC))))))))OC)))))OC=O)cccccc6N

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

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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: 2.749

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Chemical structure download