Summary

IMPPAT Phytochemical identifier: IMPHY000169

Phytochemical name: Calvine

Synonymous chemical names:
calvine

External chemical identifiers:
CID:10537970, ZINC:ZINC000014919313

---

Chemical structure information

SMILES:
CCCCC[C@H]1CCC[C@H]2N1CCOC(=O)C2

InChI:
InChI=1S/C14H25NO2/c1-2-3-4-6-12-7-5-8-13-11-14(16)17-10-9-15(12)13/h12-13H,2-11H2,1H3/t12-,13+/m0/s1

InChIKey:
RUEUOZBKUCFMFL-QWHCGFSZSA-N

DeepSMILES:
CCCCC[C@H]CCC[C@H]N6CCOC=O)C7

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCCCN2CCO1

Scaffold Graph/Node level:
OC1CC2CCCCN2CCO1

Scaffold Graph level:
CC1CCCC2CCCCC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Oxazepines

ClassyFire Subclass: 1,4-oxazepines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP-Likeness score: 0.636

---

Chemical structure download