Summary

IMPPAT Phytochemical identifier: IMPHY012897

Phytochemical name: Derricin

Synonymous chemical names:
derricin

External chemical identifiers:
CID:6052009, ChEMBL:CHEMBL455982, ChEBI:137773

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Chemical structure information

SMILES:
COc1ccc(c(c1CC=C(C)C)O)C(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C21H22O3/c1-15(2)9-11-18-20(24-3)14-12-17(21(18)23)19(22)13-10-16-7-5-4-6-8-16/h4-10,12-14,23H,11H2,1-3H3/b13-10+

InChIKey:
HMGRVRIPKPTWTO-JLHYYAGUSA-N

DeepSMILES:
COcccccc6CC=CC)C)))))O))C=O)/C=C/cccccc6

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: 1.171

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Chemical structure download