Summary

IMPPAT Phytochemical identifier: IMPHY002820

Phytochemical name: Antiarone E

Synonymous chemical names:
antiarone e

External chemical identifiers:
CID:14777669, ZINC:ZINC000034363842

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)cc(c(c1O)CC=C(C)C)/C=C/C(=O)c1c(O)cc(cc1O)O

InChI:
InChI=1S/C26H30O6/c1-15(2)6-8-18-12-17(20(10-7-16(3)4)25(31)26(18)32-5)9-11-21(28)24-22(29)13-19(27)14-23(24)30/h6-7,9,11-14,27,29-31H,8,10H2,1-5H3/b11-9+

InChIKey:
BTVGKIWEGFQOTG-PKNBQFBNSA-N

DeepSMILES:
COccCC=CC)C))))cccc6O))CC=CC)C)))))/C=C/C=O)ccO)cccc6O)))O

Functional groups:
CC=C(C)C, c/C=C/C(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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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: 1.527

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Chemical structure download