Summary

IMPPAT Phytochemical identifier: IMPHY002975

Phytochemical name: Antiarone K

Synonymous chemical names:
antiarone k

External chemical identifiers:
CID:42607618, ZINC:ZINC000013900191

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1C[C@H]([C@@H]2CC(=O)c1c(O)cc(cc1O)O)C(O)(C)C

InChI:
InChI=1S/C22H26O7/c1-22(2,27)15-9-14-12(5-6-19(28-3)21(14)29-4)13(15)10-18(26)20-16(24)7-11(23)8-17(20)25/h5-8,13,15,23-25,27H,9-10H2,1-4H3/t13-,15-/m1/s1

InChIKey:
KYTOWOLLYORKTN-UKRRQHHQSA-N

DeepSMILES:
COccOC))cccc6C[C@H][C@@H]5CC=O)ccO)cccc6O)))O))))))))CO)C)C

Functional groups:
CO, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CC1CCc2ccccc21)c1ccccc1

Scaffold Graph/Node level:
OC(CC1CCC2CCCCC21)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CCCCC21)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.297

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Chemical structure download