Summary

IMPPAT Phytochemical identifier: IMPHY005355

Phytochemical name: Lunularic acid

Synonymous chemical names:
lunularic acid

External chemical identifiers:
CID:161413, ChEMBL:CHEMBL240495, ChEBI:6567, ZINC:ZINC000000899156, FDASRS:9ZQ3FYV21C, SureChEMBL:SCHEMBL574679, MolPort-044-649-422

---

Chemical structure information

SMILES:
Oc1ccc(cc1)CCc1cccc(c1C(=O)O)O

InChI:
InChI=1S/C15H14O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-3,5-6,8-9,16-17H,4,7H2,(H,18,19)

InChIKey:
GFSQDOUEUWXRSL-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))CCcccccc6C=O)O)))O

Functional groups:
cC(=O)O, cO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCc2ccccc2)cc1

Scaffold Graph/Node level:
C1CCC(CCC2CCCCC2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Stilbenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Stilbenoids

NP Classifier Class: Monomeric stilbenes

NP-Likeness score: 0.697

---

Chemical structure download