Summary

IMPPAT Phytochemical identifier: IMPHY013624

Phytochemical name: Delelatine

Synonymous chemical names:
delelatine

External chemical identifiers:
CID:101662590, ZINC:ZINC000255262572

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Chemical structure information

SMILES:
CO[C@H]1C[C@@]23OCO[C@]43[C@@H](O)[C@H]3[C@@]5([C@@H]6C[C@H]1[C@@H]([C@H]26)O)[C@@H]4N(CC)C[C@]3(C)CC[C@@H]5OC

InChI:
InChI=1S/C24H37NO6/c1-5-25-10-21(2)7-6-15(29-4)23-13-8-12-14(28-3)9-22(16(13)17(12)26)24(20(23)25,31-11-30-22)19(27)18(21)23/h12-20,26-27H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18-,19+,20+,21+,22-,23+,24-/m1/s1

InChIKey:
RLBOHEVJVBXZQZ-FCXNFKKQSA-N

DeepSMILES:
CO[C@H]C[C@]OCO[C@@]5[C@@H]O)[C@H][C@@][C@@H]C[C@H]%13[C@@H][C@H]%135)O)))))[C@@H]5NCC))C[C@]6C)CC[C@@H]8OC

Functional groups:
C1OCCO1, CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1

Scaffold Graph/Node level:
C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1

Scaffold Graph level:
C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1

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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: 3.616

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Chemical structure download