Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001494

Phytochemical name: Retronecine

Synonymous chemical names:
(+)-retronecine, Retronecine, retronecine

External chemical identifiers:
CID:CID_10198, ChEBI:CHEBI:8821, ZINC:ZINC000001996064, FDASRS:2P5723M6II, SureChEMBL:SCHEMBL673883, MolPort-002-512-353

---

Chemical structure information

SMILES:
OCC1=CCN2[C@H]1[C@H](O)CC2

InChI:
InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1

InChIKey:
HJSJELVDQOXCHO-HTQZYQBOSA-N

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

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

Link to spectral information:
MSBNK-RIKEN_NPDepo-NGA03380, MSBNK-RIKEN_NPDepo-NGA03379, MSBNK-RIKEN_NPDepo-NGA03377, MSBNK-RIKEN_NPDepo-NGA03378

---

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: 2.585

---

Chemical structure download