Summary

IMPPAT Phytochemical identifier: IMPHY000826

Phytochemical name: Treflorine

Synonymous chemical names:
treflorine

External chemical identifiers:
CID:44559313, ChEMBL:CHEMBL498993

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Chemical structure information

SMILES:
CO[C@@H]1/C=C/C=C(C)/C(OC)c2cc(OC)c(c(c2)N2C(=O)C[C@@H]([C@]3([C@H]([C@@H]([C@@H]4C[C@@]1(O)NC(=O)O4)C)O3)C)OC(=O)C(C)NC(=O)C(CC2)(C)O)Cl

InChI:
InChI=1S/C36H48ClN3O12/c1-18-10-9-11-25(48-7)36(46)17-24(50-33(44)39-36)19(2)30-35(5,52-30)26-16-27(41)40(13-12-34(4,45)32(43)38-20(3)31(42)51-26)22-14-21(29(18)49-8)15-23(47-6)28(22)37/h9-11,14-15,19-20,24-26,29-30,45-46H,12-13,16-17H2,1-8H3,(H,38,43)(H,39,44)/b11-9+,18-10+/t19-,20?,24+,25-,26+,29?,30+,34?,35+,36+/m1/s1

InChIKey:
HJMFGZLTPOZCFX-YPLICZGMSA-N

DeepSMILES:
CO[C@@H]/C=C/C=CC)/COC))cccOC))ccc6)NC=O)C[C@@H][C@][C@H][C@@H][C@@H]C[C@@]%21O)NC=O)O6))))))C))O3))C))OC=O)CC)NC=O)CCC%12))C)O))))))))))))Cl

Functional groups:
C/C(C)=C/C=C/C, CC(=O)OC, CNC(C)=O, CO, COC, C[C@@]1(C)O[C@H]1C, C[C@@]1(O)CCOC(=O)N1, cCl, cN(C)C(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCN2C(=O)CC(OC(=O)CN1)C1OC1CC1CC(CC=CC=CCc3cccc2c3)NC(=O)O1

Scaffold Graph/Node level:
OC1CCCN2C(O)CC(OC(O)CN1)C1OC1CC1CC(CCCCCCC3CCCC2C3)NC(O)O1

Scaffold Graph level:
CC1CCCC2C(C)CC(CC(C)CC1)C1CC1CC1CC(C)CC(CCCCCCC3CCCC2C3)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: 2.007

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Chemical structure download