Summary

IMPPAT Phytochemical identifier: IMPHY008576

Phytochemical name: Nepetaside

Synonymous chemical names:
nepetaside

External chemical identifiers:
CID:14020067

---

Chemical structure information

SMILES:
OCC1OC(OC2CC3C(C2C)C(=O)OCC3C)C(C(C1O)O)O

InChI:
InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3

InChIKey:
CUIDBUWFCFYEPL-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCC5C))C=O)OCC6C))))))))))CCC6O))O))O

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCC2CC(OC3CCCCO3)CC12

Scaffold Graph/Node level:
OC1OCCC2CC(OC3CCCCO3)CC21

Scaffold Graph level:
CC1CCCC2CC(CC3CCCCC3)CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.623

---

Chemical structure download