Summary

IMPPAT Phytochemical identifier: IMPHY012860

Phytochemical name: Treflorine, 3'-methyl-6'-oxo

Synonymous chemical names:
n-methyltrenudone

External chemical identifiers:
CID:5477781

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Chemical structure information

SMILES:
COC1/C=CC=C(C)/C(OC)c2cc(OC)c(c(c2)N2C(=O)CC(C3(C(C(C4CC1(O)NC(=O)O4)C)O3)C)OC(=O)C(C)N(C)C(=O)C(C(=O)C2)(C)O)Cl

InChI:
InChI=1S/C37H48ClN3O13/c1-18-11-10-12-26(50-8)37(48)16-24(52-34(46)39-37)19(2)31-36(5,54-31)27-15-28(43)41(22-13-21(30(18)51-9)14-23(49-7)29(22)38)17-25(42)35(4,47)33(45)40(6)20(3)32(44)53-27/h10-14,19-20,24,26-27,30-31,47-48H,15-17H2,1-9H3,(H,39,46)/b12-10-,18-11-

InChIKey:
AAJDLBBDZUKPEN-QGZZTLNLSA-N

DeepSMILES:
COC/C=CC=CC)/COC))cccOC))ccc6)NC=O)CCCCCCCC%21O)NC=O)O6))))))C))O3))C))OC=O)CC)NC)C=O)CC=O)C%12))C)O))))))))))))Cl

Functional groups:
C/C=CC=C(/C)C, CC(=O)N(C)C, CC(C)=O, CC1(O)CCOC(=O)N1, CC1OC1(C)C, CO, COC, COC(C)=O, cCl, cN(C)C(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(=O)NCC(=O)OC2CC(=O)N(C1)c1cccc(c1)CC=CC=CCC1CC(CC3OC23)OC(=O)N1

Scaffold Graph/Node level:
OC1CC(O)NCC(O)OC2CC(O)N(C1)C1CCCC(CCCCCCC3CC(CC4OC24)OC(O)N3)C1

Scaffold Graph level:
CC1CCC(C)CC2CC(C)C(CC(C)C1)C1CCCC(CCCCCCC3CC(C)CC(C3)CC3CC23)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Peptidomimetics

ClassyFire Subclass: Depsipeptides

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Macrolides

NP Classifier Class: Ansa macrolides

NP-Likeness score: 2

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Chemical structure download