Summary

IMPPAT Phytochemical identifier: IMPHY000451

Phytochemical name: Kamalin I

Synonymous chemical names:
kamalin i

Chemical structure information

SMILES:
Fc1ccc(cc1)c1ccc(cn1)NC(=NCCCCN1CCCCC1)O

InChI:
InChI=1S/C21H27FN4O/c22-18-8-6-17(7-9-18)20-11-10-19(16-24-20)25-21(27)23-12-2-5-15-26-13-3-1-4-14-26/h6-11,16H,1-5,12-15H2,(H2,23,25,27)

InChIKey:
LMGUUVWYFJIKCD-UHFFFAOYSA-N

DeepSMILES:
Fcccccc6))cccccn6))NC=NCCCCNCCCCC6)))))))))))O

Functional groups:
CN(C)C, cF, cNC(O)=NC, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=NCCCCN1CCCCC1)Nc1ccc(-c2ccccc2)nc1

Scaffold Graph/Node level:
C1CCC(C2CCC(NCNCCCCN3CCCCC3)CN2)CC1

Scaffold Graph level:
C(CCCC1CCCCC1)CCCC1CCC(C2CCCCC2)CC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

ClassyFire Subclass: Phenylpyridines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -1.442

---

Chemical structure download