Summary

IMPPAT Phytochemical identifier: IMPHY000626

Phytochemical name: Sphondin

Synonymous chemical names:
sphondin

External chemical identifiers:
CID:108104, ChEMBL:CHEMBL1452868, ChEBI:81486, ZINC:ZINC000003197732, SureChEMBL:SCHEMBL9794931, MolPort-000-882-157

---

Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2c2c1occ2

InChI:
InChI=1S/C12H8O4/c1-14-9-6-7-2-3-10(13)16-11(7)8-4-5-15-12(8)9/h2-6H,1H3

InChIKey:
DLCJNIBLOSKIQW-UHFFFAOYSA-N

DeepSMILES:
COcccccc=O)oc6cc%10occ5

Functional groups:
c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3occc3c2o1

Scaffold Graph/Node level:
OC1CCC2CCC3OCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.324

---

Chemical structure download