Summary

IMPPAT Phytochemical identifier: IMPHY005448

Phytochemical name: Jacareubin

Synonymous chemical names:
jacareubin

External chemical identifiers:
CID:5281644, ChEMBL:CHEMBL1254294, ChEBI:6079, SureChEMBL:SCHEMBL4742088

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Chemical structure information

SMILES:
Oc1ccc2c(c1O)oc1c(c2=O)c(O)c2c(c1)OC(C=C2)(C)C

InChI:
InChI=1S/C18H14O6/c1-18(2)6-5-8-11(24-18)7-12-13(14(8)20)15(21)9-3-4-10(19)16(22)17(9)23-12/h3-7,19-20,22H,1-2H3

InChIKey:
UCLUVPCGXYTYEK-UHFFFAOYSA-N

DeepSMILES:
Occcccc6O))occc6=O))cO)ccc6)OCC=C6))C)C

Functional groups:
c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C2CCCCC2CC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 2.48

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Chemical structure download