Summary

IMPPAT Phytochemical identifier: IMPHY002571

Phytochemical name: Citrunobin

Synonymous chemical names:
citrunobin

External chemical identifiers:
CID:14542258, ChEBI:175512, ZINC:ZINC000013398289

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Chemical structure information

SMILES:
COc1cc(O)c(c2c1C=CC(O2)(C)C)C(=O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C21H20O5/c1-21(2)11-10-15-18(25-3)12-17(24)19(20(15)26-21)16(23)9-6-13-4-7-14(22)8-5-13/h4-12,22,24H,1-3H3/b9-6+

InChIKey:
RPGWAGOTDRYEAD-RMKNXTFCSA-N

DeepSMILES:
COcccO)ccc6C=CCO6)C)C))))))C=O)/C=C/cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cccc2c1OCC=C2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCC2CCCOC21

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC2CCCCC21

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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: 2.027

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Chemical structure download