Summary

IMPPAT Phytochemical identifier: IMPHY009916

Phytochemical name: (+)-Tephropurpurin

Synonymous chemical names:
(+) tephropurpurin

External chemical identifiers:
CID:10047971, ChEMBL:CHEMBL457943, ZINC:ZINC000040863573

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Chemical structure information

SMILES:
COc1cc2O[C@@H]3[C@H](c2c(c1C(=O)/C=C/c1ccccc1)O)[C@H](C(O3)(C)C)OC(=O)C

InChI:
InChI=1S/C24H24O7/c1-13(25)29-22-20-19-17(30-23(20)31-24(22,2)3)12-16(28-4)18(21(19)27)15(26)11-10-14-8-6-5-7-9-14/h5-12,20,22-23,27H,1-4H3/b11-10+/t20-,22-,23+/m1/s1

InChIKey:
BICKLHZENLKHGI-LXEULODHSA-N

DeepSMILES:
COcccO[C@@H][C@H]c5cc9C=O)/C=C/cccccc6))))))))))O)))[C@H]CO5)C)C))OC=O)C

Functional groups:
CC(=O)OC, c/C=C/C(c)=O, cO, cOC, cO[C@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)C1CCOC1O2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OC3OCCC3C2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 2.06

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Chemical structure download