Summary

IMPPAT Phytochemical identifier: IMPHY007811

Phytochemical name: Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester

Synonymous chemical names:
curassavinine

External chemical identifiers:
CID:158633

---

Chemical structure information

SMILES:
CCC(C(C(=O)OCC1=CCN2C1CCC2)(C(O)C)O)C

InChI:
InChI=1S/C16H27NO4/c1-4-11(2)16(20,12(3)18)15(19)21-10-13-7-9-17-8-5-6-14(13)17/h7,11-12,14,18,20H,4-6,8-10H2,1-3H3

InChIKey:
WNDKUMUAOQFAGL-UHFFFAOYSA-N

DeepSMILES:
CCCCC=O)OCC=CCNC5CCC5)))))))))))CO)C))O))C

Functional groups:
CC=C(C)C, CN(C)C, CO, COC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.343

---

Chemical structure download