Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008233

Phytochemical name: Claussequinone

Synonymous chemical names:
claussequinone

External chemical identifiers:
CID:CID_100072, SureChEMBL:SCHEMBL571133

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Chemical structure information

SMILES:
COC1=CC(=O)C(=CC1=O)C1COc2c(C1)ccc(c2)O

InChI:
InChI=1S/C16H14O5/c1-20-16-7-13(18)12(6-14(16)19)10-4-9-2-3-11(17)5-15(9)21-8-10/h2-3,5-7,10,17H,4,8H2,1H3

InChIKey:
PDAKXMIQFUHWQC-UHFFFAOYSA-N

DeepSMILES:
COC=CC=O)C=CC6=O)))CCOccC6)cccc6)O

Functional groups:
COC1=CC(=O)C(C)=CC1=O, cOC, cO

Link to spectral information:
MSBNK-Fiocruz-FIO00286, MSBNK-Fiocruz-FIO00282, MSBNK-Fiocruz-FIO00283, MSBNK-Fiocruz-FIO00284, MSBNK-Fiocruz-FIO00285

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C(C2COc3ccccc3C2)=C1

Scaffold Graph/Node level:
OC1CCC(O)C(C2COC3CCCCC3C2)C1

Scaffold Graph level:
CC1CCC(C)C(C2CCC3CCCCC3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavanquinones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 1.986

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Chemical structure download