Summary

IMPPAT Phytochemical identifier: IMPHY005482

Phytochemical name: 6-Deoxyjacareubin

Synonymous chemical names:
6-deoxyjacareubin

External chemical identifiers:
CID:5281629, ChEMBL:CHEMBL457949, ChEBI:2183, ZINC:ZINC000005762059

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Chemical structure information

SMILES:
Oc1c2C=CC(Oc2cc2c1c(=O)c1c(o2)c(O)ccc1)(C)C

InChI:
InChI=1S/C18H14O5/c1-18(2)7-6-9-12(23-18)8-13-14(15(9)20)16(21)10-4-3-5-11(19)17(10)22-13/h3-8,19-20H,1-2H3

InChIKey:
NHNIESSJWQBRJW-UHFFFAOYSA-N

DeepSMILES:
OccC=CCOc6ccc%10c=O)cco6)cO)ccc6))))))))))))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: 2.525

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Chemical structure download