Summary

IMPPAT Phytochemical identifier: IMPHY007770

Phytochemical name: Chitanone

Synonymous chemical names:
chitanone

External chemical identifiers:
CID:100947538

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Chemical structure information

SMILES:
CCC[C@H]1[C@@H](O)c2cccc(c2C(=O)[C@@]1(C)c1ccc(c2c1C(=O)C(=CC2=O)C)O)O

InChI:
InChI=1S/C25H24O6/c1-4-6-15-23(30)13-7-5-8-16(26)19(13)24(31)25(15,3)14-9-10-17(27)21-18(28)11-12(2)22(29)20(14)21/h5,7-11,15,23,26-27,30H,4,6H2,1-3H3/t15-,23-,25-/m0/s1

InChIKey:
PATAKNRHLQOFNB-RKPBBICVSA-N

DeepSMILES:
CCC[C@H][C@@H]O)cccccc6C=O)[C@@]%10C)cccccc6C=O)C=CC6=O)))C)))))O))))))))O

Functional groups:
CC1=CC(=O)ccC1=O, CO, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2c1cccc2C1CCc2ccccc2C1=O

Scaffold Graph/Node level:
OC1CCC(O)C2C1CCCC2C1CCC2CCCCC2C1O

Scaffold Graph level:
CC1CCC(C)C2C1CCCC2C1CCC2CCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Bisnaphthalenes, Naphthoquinones

NP-Likeness score: 1.703

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Chemical structure download