Summary

IMPPAT Phytochemical identifier: IMPHY012561

Phytochemical name: Valeroidine

Synonymous chemical names:
valeroidine

External chemical identifiers:
CID:443012, ChEBI:9923

---

Chemical structure information

SMILES:
CC(CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O)C

InChI:
InChI=1S/C13H23NO3/c1-8(2)4-13(16)17-10-5-9-6-12(15)11(7-10)14(9)3/h8-12,15H,4-7H2,1-3H3/t9?,10-,11?,12-/m1/s1

InChIKey:
APLLVFVOTXZBFO-RUJICJSRSA-N

DeepSMILES:
CCCC=O)O[C@@H]CCC[C@H]CC7)N5C)))O)))))))))C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC(C1)N2

Scaffold Graph/Node level:
C1CC2CCC(C1)N2

Scaffold Graph level:
C1CC2CCC(C1)C2

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 2.141

---

Chemical structure download