Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002705

Phytochemical name: Tectochrysin

Synonymous chemical names:
tectochrysin, Tectochrysin

External chemical identifiers:
CID:CID_5281954, ChEMBL:CHEMBL164841, ChEBI:CHEBI:9426, ZINC:ZINC000018136415, FDASRS:9UBO28W2AK, SureChEMBL:SCHEMBL249043, MolPort-000-659-817

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1

InChI:
InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3

InChIKey:
IRZVHDLBAYNPCT-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O)))cccccc6

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

Link to spectral information:
MSBNK-Washington_State_Univ-BML00756, MSBNK-Washington_State_Univ-BML82232, MSBNK-Washington_State_Univ-BML82230, MSBNK-Washington_State_Univ-BML00749, MSBNK-BS-BS003549, MSBNK-BS-BS003550, MSBNK-BS-BS003551, MSBNK-BS-BS003548, MSBNK-BS-BS003547

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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: 0.949

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Chemical structure download