Summary

IMPPAT Phytochemical identifier: IMPHY007468

Phytochemical name: Shonachalin C

Synonymous chemical names:
shonachalin c

External chemical identifiers:
CID:97548368

---

Chemical structure information

SMILES:
OC/C/1=C/C[C@H](O)/C(=C[C@@H]2[C@@H](CC1)[C@@H](C)C(=O)O2)/C

InChI:
InChI=1S/C15H22O4/c1-9-7-14-12(10(2)15(18)19-14)5-3-11(8-16)4-6-13(9)17/h4,7,10,12-14,16-17H,3,5-6,8H2,1-2H3/b9-7-,11-4+/t10-,12+,13+,14-/m1/s1

InChIKey:
KUERQAIAYCRGOB-QKBHAPPPSA-N

DeepSMILES:
OC/C=C/C[C@H]O)/C=C[C@@H][C@@H]CC%10))[C@@H]C)C=O)O5))))))/C

Functional groups:
C/C(C)=C/C, C/C=C(C)C, CO, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=CCCC=CC2O1

Scaffold Graph/Node level:
OC1CC2CCCCCCCCC2O1

Scaffold Graph level:
CC1CC2CCCCCCCCC2C1

---

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: Germacrane sesquiterpenoids

NP-Likeness score: 3.233

---

Chemical structure download