Summary

IMPPAT Phytochemical identifier: IMPHY006979

Phytochemical name: Truxillic acid

Synonymous chemical names:
alpha-truxinic-acid

External chemical identifiers:
CID:78213, ChEMBL:CHEMBL1098368, ZINC:ZINC000000392314, SureChEMBL:SCHEMBL3482620, MolPort-000-163-222

---

Chemical structure information

SMILES:
OC(=O)C1C(c2ccccc2)C(C1c1ccccc1)C(=O)O

InChI:
InChI=1S/C18H16O4/c19-17(20)15-13(11-7-3-1-4-8-11)16(18(21)22)14(15)12-9-5-2-6-10-12/h1-10,13-16H,(H,19,20)(H,21,22)

InChIKey:
QWFRRFLKWRIKSZ-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCcccccc6))))))CC4cccccc6)))))))C=O)O

Functional groups:
CC(=O)O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CC(c3ccccc3)C2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC(C3CCCCC3)C2)CC1

Scaffold Graph level:
C1CCC(C2CC(C3CCCCC3)C2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.256

---

Chemical structure download