Summary

IMPPAT Phytochemical identifier: IMPHY012797

Phytochemical name: Isokurarinone

Synonymous chemical names:
isokurarinone

External chemical identifiers:
CID:5318581, SureChEMBL:SCHEMBL904467, MolPort-044-727-445

---

Chemical structure information

SMILES:
COc1cc(O)ccc1C1CC(=O)c2c(O1)c(CC(C(=C)C)CC=C(C)C)c(cc2O)O

InChI:
InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-20(28)12-21(29)25-22(30)13-24(32-26(19)25)18-9-8-17(27)11-23(18)31-5/h6,8-9,11-12,16,24,27-29H,3,7,10,13H2,1-2,4-5H3

InChIKey:
YLTPWCZXKJSORQ-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6CCC=O)ccO6)cCCC=C)C))CC=CC)C))))))ccc6O)))O

Functional groups:
C=C(C)C, CC=C(C)C, cC(C)=O, cO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.468

---

Chemical structure download