Summary

IMPPAT Phytochemical identifier: IMPHY010662

Phytochemical name: Methyl brevifolincarboxylate

Synonymous chemical names:
methyl brevifolin carboxylate, methyl brevifolincarboxylate

External chemical identifiers:
CID:5319518, ChEMBL:CHEMBL567076, ChEBI:66711

---

Chemical structure information

SMILES:
COC(=O)C1CC(=O)c2c1c1c(O)c(O)c(cc1c(=O)o2)O

InChI:
InChI=1S/C14H10O8/c1-21-13(19)5-3-7(16)12-9(5)8-4(14(20)22-12)2-6(15)10(17)11(8)18/h2,5,15,17-18H,3H2,1H3

InChIKey:
JNWDNAASYHRXMG-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCC=O)cc5ccO)cO)ccc6c=O)o%10))))O

Functional groups:
COC(C)=O, c=O, cC(C)=O, cO, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2c1oc(=O)c1ccccc21

Scaffold Graph/Node level:
OC1CCC2C3CCCCC3C(O)OC12

Scaffold Graph level:
CC1CC2C(C)CCC2C2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 1.645

---

Chemical structure download