Summary

IMPPAT Phytochemical identifier: IMPHY008449

Phytochemical name: Isojacareubin

Synonymous chemical names:
isojacareubin

External chemical identifiers:
CID:9996463, ZINC:ZINC000014560090

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Chemical structure information

SMILES:
Oc1ccc2c(c1O)oc1c(c2=O)c(O)cc2c1C=CC(O2)(C)C

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

InChIKey:
FSTNFJKGRSHPBO-UHFFFAOYSA-N

DeepSMILES:
Occcccc6O))occc6=O))cO)ccc6C=CCO6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C3CCCOC3CCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCC12

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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: 2.564

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Chemical structure download