Summary

IMPPAT Phytochemical identifier: IMPHY007644

Phytochemical name: Asplenetin

Synonymous chemical names:
asplenetin

External chemical identifiers:
CID:44258253, ZINC:ZINC000013373822

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Chemical structure information

SMILES:
CC(CCc1c(oc2c(c1=O)c(O)cc(c2)O)c1cc(O)c(c(c1)O)O)C

InChI:
InChI=1S/C20H20O7/c1-9(2)3-4-12-18(25)17-13(22)7-11(21)8-16(17)27-20(12)10-5-14(23)19(26)15(24)6-10/h5-9,21-24,26H,3-4H2,1-2H3

InChIKey:
SHVBBRIPECWRKL-UHFFFAOYSA-N

DeepSMILES:
CCCCccoccc6=O))cO)ccc6)O)))))))cccO)ccc6)O))O)))))))))C

Functional groups:
c=O, cO, coc

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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: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.509

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Chemical structure download