Summary

IMPPAT Phytochemical identifier: IMPHY005456

Phytochemical name: Gartanin

Synonymous chemical names:
gartanin

External chemical identifiers:
CID:5281633, ChEMBL:CHEMBL487992, ChEBI:5279, ZINC:ZINC000005854400, SureChEMBL:SCHEMBL1516414, MolPort-023-221-573

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Chemical structure information

SMILES:
CC(=CCc1c(O)c(CC=C(C)C)c(c2c1oc1c(O)ccc(c1c2=O)O)O)C

InChI:
InChI=1S/C23H24O6/c1-11(2)5-7-13-19(26)14(8-6-12(3)4)22-18(20(13)27)21(28)17-15(24)9-10-16(25)23(17)29-22/h5-6,9-10,24-27H,7-8H2,1-4H3

InChIKey:
OJXQLGQIDIPMTE-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cCC=CC)C))))ccc6occO)cccc6c%10=O)))O)))))))))O)))))))C

Functional groups:
CC=C(C)C, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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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: 2.05

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Chemical structure download