Summary

IMPPAT Phytochemical identifier: IMPHY009905

Phytochemical name: 8-Epiisoivangustin

Synonymous chemical names:
epiisoivangustin,8-

External chemical identifiers:
CID:131751852

---

Chemical structure information

SMILES:
CC1=CCC(C2(C1CC1C(C2)OC(=O)C1=C)C)O

InChI:
InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h4,10-13,16H,2,5-7H2,1,3H3

InChIKey:
SGRJYGRCAPBLSW-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC6CCCC6)OC=O)C5=C))))))))C))O

Functional groups:
C=C1CCOC1=O, CC=C(C)C, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2CC3CCC=CC3CC12

Scaffold Graph/Node level:
CC1C(O)OC2CC3CCCCC3CC21

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Eudesmane sesquiterpenoids

NP-Likeness score: 3.893

---

Chemical structure download