Summary

IMPPAT Phytochemical identifier: IMPHY001349

Phytochemical name: Agrimonolide

Synonymous chemical names:
agrimonolide

External chemical identifiers:
CID:161362, ZINC:ZINC000006018237, MolPort-035-705-786

---

Chemical structure information

SMILES:
COc1ccc(cc1)CC[C@@H]1OC(=O)c2c(C1)cc(cc2O)O

InChI:
InChI=1S/C18H18O5/c1-22-14-5-2-11(3-6-14)4-7-15-9-12-8-13(19)10-16(20)17(12)18(21)23-15/h2-3,5-6,8,10,15,19-20H,4,7,9H2,1H3/t15-/m0/s1

InChIKey:
TYFJTEPDESMEHE-HNNXBMFYSA-N

DeepSMILES:
COcccccc6))CC[C@@H]OC=O)ccC6)cccc6O)))O

Functional groups:
cC(=O)OC, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(CCc2ccccc2)Cc2ccccc21

Scaffold Graph/Node level:
OC1OC(CCC2CCCCC2)CC2CCCCC21

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.455

---

Chemical structure download