Summary

IMPPAT Phytochemical identifier: IMPHY003029

Phytochemical name: Aglafoline

Synonymous chemical names:
aglafolin, methyl rocaglate, methylrocaglate

External chemical identifiers:
CID:393601, ChEMBL:CHEMBL394528, ChEBI:65374, ZINC:ZINC000005922875, SureChEMBL:SCHEMBL748617

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Chemical structure information

SMILES:
COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC)O)c(OC)cc(c3)OC

InChI:
InChI=1S/C28H28O8/c1-32-18-12-10-17(11-13-18)28-23(16-8-6-5-7-9-16)22(26(30)35-4)25(29)27(28,31)24-20(34-3)14-19(33-2)15-21(24)36-28/h5-15,22-23,25,29,31H,1-4H3/t22-,23-,25-,27+,28+/m1/s1

InChIKey:
VFTGDXPPYSWBSO-GWNOIRNCSA-N

DeepSMILES:
COcccccc6))[C@@]Occ[C@]5O)[C@@H][C@@H][C@H]8cccccc6)))))))C=O)OC))))O)))cOC))ccc6)OC

Functional groups:
CO, COC(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3C4CCCCC4OC23C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

ClassyFire Subclass: Flavaglines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP-Likeness score: 1.442

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Chemical structure download