Summary

IMPPAT Phytochemical identifier: IMPHY007128

Phytochemical name: Suberosin

Synonymous chemical names:
suberosin

External chemical identifiers:
CID:68486, ChEMBL:CHEMBL1928409, ChEBI:69041, ZINC:ZINC000001664037, SureChEMBL:SCHEMBL6273982, MolPort-005-944-812

---

Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1CC=C(C)C

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

InChIKey:
RSZDAYHEZSRVHS-UHFFFAOYSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10CC=CC)C

Functional groups:
CC=C(C)C, 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: 1.345

---

Chemical structure download