Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001280

Phytochemical name: Osthole

Synonymous chemical names:
osthol, Osthole, Osthol, osthole, ostol

External chemical identifiers:
CID:CID_10228, ChEMBL:CHEMBL52229, ChEBI:CHEBI:69832, ZINC:ZINC000000000566, FDASRS:XH1TI1759C, SureChEMBL:SCHEMBL50436, MolPort-000-881-851

---

Chemical structure information

SMILES:
COc1ccc2c(c1CC=C(C)C)oc(=O)cc2

InChI:
InChI=1S/C15H16O3/c1-10(2)4-7-12-13(17-3)8-5-11-6-9-14(16)18-15(11)12/h4-6,8-9H,7H2,1-3H3

InChIKey:
MBRLOUHOWLUMFF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CC=CC)C)))))oc=O)cc6

Functional groups:
cOC, CC=C(C)C, coc, c=O

Link to spectral information:
MSBNK-Univ_Toyama-TY000090, MSBNK-RIKEN_NPDepo-NGA03024, MSBNK-RIKEN_NPDepo-NGA03023, MSBNK-RIKEN_NPDepo-NGA03021, MSBNK-RIKEN_NPDepo-CB000235, MSBNK-RIKEN_NPDepo-NGA03022

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.617

---

Chemical structure download