Summary

IMPPAT Phytochemical identifier: IMPHY010669

Phytochemical name: (-)-Columbianetin

Synonymous chemical names:
columbianetin

External chemical identifiers:
CID:442104, ChEBI:3828, ZINC:ZINC000002392248, SureChEMBL:SCHEMBL21527679, MolPort-044-727-091

---

Chemical structure information

SMILES:
O=c1ccc2c(o1)c1C[C@@H](Oc1cc2)C(O)(C)C

InChI:
InChI=1S/C14H14O4/c1-14(2,16)11-7-9-10(17-11)5-3-8-4-6-12(15)18-13(8)9/h3-6,11,16H,7H2,1-2H3/t11-/m1/s1

InChIKey:
YRAQEMCYCSSHJG-LLVKDONJSA-N

DeepSMILES:
O=ccccco6)cC[C@@H]Oc5cc9))))CO)C)C

Functional groups:
CO, c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCO3

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: 2.265

---

Chemical structure download