Summary

IMPPAT Phytochemical identifier: IMPHY002470

Phytochemical name: 12-epi-Dehydronapelline

Synonymous chemical names:
12-epidehydro-napelline, 12-epidehydronapelline

External chemical identifiers:
CID:101604998

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Chemical structure information

SMILES:
CCN1[C@@H]2[C@@H]3C[C@H]4[C@@]2([C@H]2O[C@H]1[C@]4(C)CC2)[C@H]1[C@@]23C[C@H](C(=C)[C@H]2O)[C@@H](C1)O

InChI:
InChI=1S/C22H31NO3/c1-4-23-17-12-7-14-20(3)6-5-16(26-19(20)23)22(14,17)15-8-13(24)11-9-21(12,15)18(25)10(11)2/h11-19,24-25H,2,4-9H2,1,3H3/t11-,12+,13-,14-,15-,16+,17-,18-,19+,20-,21+,22+/m1/s1

InChIKey:
ULFMQUVPNJZNKM-BLUNSNFGSA-N

DeepSMILES:
CCN[C@@H][C@@H]C[C@H][C@@]5[C@H]O[C@H]9[C@]6C)CC6))))))[C@H][C@]6C[C@H]C=C)[C@H]5O)))[C@@H]C6)O

Functional groups:
C=C(C)C, CN(C)[C@H](C)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC1CCC2C12C4CCC5C(NC1C3CC52)O4

Scaffold Graph/Node level:
CC1CC23CC1CCC2C12C4CCC5C(NC1C3CC52)O4

Scaffold Graph level:
CC1CC23CC1CCC2C12C4CCC5C(C4)CC1C3CC52

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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: 3.91

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Chemical structure download