Summary

IMPPAT Phytochemical identifier: IMPHY003809

Phytochemical name: [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

Synonymous chemical names:
echinatine

External chemical identifiers:
CID:10197, MolPort-046-153-859

---

Chemical structure information

SMILES:
O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C([C@@H](O)C)(C(C)C)O

InChI:
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13-,15?/m0/s1

InChIKey:
SFVVQRJOGUKCEG-RZUNFUDNSA-N

DeepSMILES:
O[C@H]CCN[C@H]5C=CC5))COC=O)C[C@@H]O)C))CC)C))O

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: 2.054

---

Chemical structure download