Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001646

Phytochemical name: Chrysoeriol

Synonymous chemical names:
luteolin 3'-methyl ether, chrysoeriol, scoparol(α-amyrin), chrysoseriol

External chemical identifiers:
CID:CID_5280666, ChEMBL:CHEMBL214321, ChEBI:CHEBI:16514, ZINC:ZINC000000519621, FDASRS:Q813145M20, SureChEMBL:SCHEMBL293757, MolPort-002-511-856

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(cc2O)O

InChI:
InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3

InChIKey:
SCZVLDHREVKTSH-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))))ccc=O)cco6)cccc6O)))O

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML01620, MSBNK-Washington_State_Univ-BML80943, MSBNK-Washington_State_Univ-BML80942, MSBNK-Washington_State_Univ-BML80941, MSBNK-Washington_State_Univ-BML80940, MSBNK-Washington_State_Univ-BML01636, MSBNK-Washington_State_Univ-BML01628, MSBNK-Washington_State_Univ-BML01611, MSBNK-IPB_Halle-PN000007, MSBNK-Washington_State_Univ-BML01593, MSBNK-IPB_Halle-PN000008, MSBNK-BS-BS003345, MSBNK-BS-BS003344, MSBNK-BS-BS003343, MSBNK-BS-BS003342, MSBNK-BS-BS003341, MSBNK-Washington_State_Univ-BML01602

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.367

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Chemical structure download