Summary

IMPPAT Phytochemical identifier: IMPHY002276

Phytochemical name: Delnudine

Synonymous chemical names:
delnudine

External chemical identifiers:
CID:101306721

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Chemical structure information

SMILES:
O[C@H]1C[C@]2(C)CN3[C@H]4[C@@]5(C1)[C@@H]2[C@]3(O)C[C@]12[C@H]5[C@H](CC(=O)[C@H]41)C(=C)C2

InChI:
InChI=1S/C20H25NO3/c1-9-4-18-7-20(24)16-17(2)5-10(22)6-19(16)14(18)11(9)3-12(23)13(18)15(19)21(20)8-17/h10-11,13-16,22,24H,1,3-8H2,2H3/t10-,11+,13+,14+,15+,16+,17+,18-,19-,20+/m0/s1

InChIKey:
WOTTUVWPEYDWKI-SJRZISHPSA-N

DeepSMILES:
O[C@H]C[C@]C)CN[C@H][C@@]C8)[C@@H]6[C@]5O)C[C@][C@H]6[C@H]CC=O)[C@H]%116)))C=C)C5

Functional groups:
C=C(C)C, CC(C)=O, CN(C)[C@@](C)(C)O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC23CC4C5C6CCCC57C(C2C(=O)CC1C37)N4C6

Scaffold Graph/Node level:
CC1CC23CC4C5C6CCCC57C(C2C(O)CC1C37)N4C6

Scaffold Graph level:
CC1CC23CC4C5CC6CCCC7(C64)C5C2C(C)CC1C37

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.265

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Chemical structure download