Summary

IMPPAT Phytochemical identifier: IMPHY005195

Phytochemical name: 7H-1,4-Dioxino[2,3-c]xanthen-7-one, 2,3-dihydro-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, trans-(+/-)-

Synonymous chemical names:
kielcorin

External chemical identifiers:
CID:23242592, ChEMBL:CHEMBL3813904, ZINC:ZINC000032150798, SureChEMBL:SCHEMBL7762580

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Chemical structure information

SMILES:
OC[C@@H]1Oc2c(O[C@H]1c1ccc(c(c1)OC)O)c(OC)cc1c2oc2ccccc2c1=O

InChI:
InChI=1S/C24H20O8/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22/h3-10,19,21,25-26H,11H2,1-2H3/t19-,21-/m0/s1

InChIKey:
LRBDQYXCSFVISO-FPOVZHCZSA-N

DeepSMILES:
OC[C@@H]OccO[C@H]6cccccc6)OC)))O)))))))cOC))ccc6occcccc6c%10=O

Functional groups:
CO, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2c3c(ccc12)OC(c1ccccc1)CO3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C1CCC1OC(C3CCCCC3)COC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCC(C4CCCCC4)CC3CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxanes

ClassyFire Subclass: Phenylbenzodioxanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.575

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Chemical structure download