Summary

IMPPAT Phytochemical identifier: IMPHY002014

Phytochemical name: Chrysoobtusin

Synonymous chemical names:
chryso-obtusin, chrysoobtusin

External chemical identifiers:
CID:155381, ChEMBL:CHEMBL461085, ChEBI:81263, ZINC:ZINC000006070309, SureChEMBL:SCHEMBL16226057, MolPort-027-836-468

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Chemical structure information

SMILES:
COc1c(OC)cc2c(c1OC)C(=O)c1c(C2=O)cc(c(c1OC)O)C

InChI:
InChI=1S/C19H18O7/c1-8-6-9-12(18(25-4)14(8)20)16(22)13-10(15(9)21)7-11(23-2)17(24-3)19(13)26-5/h6-7,20H,1-5H3

InChIKey:
ZMDXTRSTKHTSCE-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6OC)))C=O)ccC6=O))cccc6OC)))O))C

Functional groups:
cC(c)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2ccccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CCCCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.124

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Chemical structure download