Summary

IMPPAT Phytochemical identifier: IMPHY014209

Phytochemical name: Virgatol

Synonymous chemical names:
virgatol

External chemical identifiers:
CID:11185914

---

Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2cc1OCC(C(OC)(C)C)O

InChI:
InChI=1S/C16H20O6/c1-16(2,20-4)14(17)9-21-13-8-11-10(7-12(13)19-3)5-6-15(18)22-11/h5-8,14,17H,9H2,1-4H3

InChIKey:
FGRJIXKDQBFFIZ-UHFFFAOYSA-N

DeepSMILES:
COcccccc=O)oc6cc%10OCCCOC))C)C))O

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

---

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: 1.213

---

Chemical structure download