Summary

IMPPAT Phytochemical identifier: IMPHY005253

Phytochemical name: (4S,5R,6R)-6-hydroxy-4,5-dimethyl-2-oxo-1,4,5,6-tetrahydropyrrolo[1,2-d][1,4]oxazocine-9-carbaldehyde

Synonymous chemical names:
desmodimine

External chemical identifiers:
CID:192463

---

Chemical structure information

SMILES:
C[C@@H]1[C@@H](O)c2ccc(n2CC(=O)O[C@H]1C)C=O

InChI:
InChI=1S/C12H15NO4/c1-7-8(2)17-11(15)5-13-9(6-14)3-4-10(13)12(7)16/h3-4,6-8,12,16H,5H2,1-2H3/t7-,8-,12+/m0/s1

InChIKey:
BJGONNCLQGPBIC-YVZVNANGSA-N

DeepSMILES:
C[C@@H][C@@H]O)ccccn5CC=O)O[C@H]%11C))))))C=O

Functional groups:
CC(=O)OC, CO, cC=O, cn(c)C

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cn2cccc2CCCO1

Scaffold Graph/Node level:
OC1CN2CCCC2CCCO1

Scaffold Graph level:
CC1CCCCC2CCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Alkaloids, Polyketides

NP-Likeness score: 1.07

---

Chemical structure download