Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012078

Phytochemical name: (+)-Usnic acid

Synonymous chemical names:
usnic acid, d-, Usnic acid, d-

External chemical identifiers:
CID:CID_24211, ChEMBL:CHEMBL242022, ChEBI:CHEBI:38319, FDASRS:0W584PFJ77, SureChEMBL:SCHEMBL1767536

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Chemical structure information

SMILES:
CC(=O)C1=C(O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O

InChI:
InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3

InChIKey:
WEYVVCKOOFYHRW-UHFFFAOYSA-N

DeepSMILES:
CC=O)C=CO)C=CCC6=O))C)ccO)cC)ccc6O9))C=O)C)))O

Functional groups:
cOC1=CC(O)=C(C(C)=O)C(=O)C1, cO, cC(C)=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML80046, MSBNK-Washington_State_Univ-BML80047, MSBNK-Washington_State_Univ-BML80048

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC=C2Oc3ccccc3C12

Scaffold Graph/Node level:
OC1CCCC2OC3CCCCC3C12

Scaffold Graph level:
CC1CCCC2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Acetophenones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Aromatic polyketides

NP Classifier Class: Usnic acid and derivatives

NP-Likeness score: 1.976

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Chemical structure download