Summary

IMPPAT Phytochemical identifier: IMPHY002961

Phytochemical name: Pergularinine

Synonymous chemical names:
pergularinine, tylophorinine

External chemical identifiers:
CID:264751, ChEMBL:CHEMBL398325

---

Chemical structure information

SMILES:
COc1ccc2c(c1)c1cc(OC)c(cc1c1c2[C@@H](O)[C@@H]2CCCN2C1)OC

InChI:
InChI=1S/C23H25NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,19,23,25H,4-5,8,12H2,1-3H3/t19-,23-/m0/s1

InChIKey:
LAWAARLALKUFQQ-CVDCTZTESA-N

DeepSMILES:
COcccccc6)cccOC))ccc6cc%10[C@@H]O)[C@@H]CCCN5C9)))))))))))OC

Functional groups:
CN(C)C, CO, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21

Scaffold Graph level:
C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

ClassyFire Subclass: Phenanthroindolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Indolizidine alkaloids

NP-Likeness score: 0.897

---

Chemical structure download