Summary

IMPPAT Phytochemical identifier: IMPHY010201

Phytochemical name: Eldeline

Synonymous chemical names:
deltaline

External chemical identifiers:
CID:92854547, ZINC:ZINC000030726628, MolPort-039-338-156

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Chemical structure information

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

InChI:
InChI=1S/C27H41NO8/c1-7-28-12-23(3)9-8-17(32-5)26-20(23)21(36-14(2)29)27(22(26)28)25(34-13-35-27)11-16(31-4)15-10-24(26,30)19(25)18(15)33-6/h15-22,30H,7-13H2,1-6H3/t15-,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,26-,27-/m1/s1

InChIKey:
DTTPWCNKTMQMTE-TYNNPWLESA-N

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

Functional groups:
C1OCCO1, CC(=O)OC, 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: 3.26

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Chemical structure download