Summary

IMPPAT Phytochemical identifier: IMPHY004850

Phytochemical name: Pithecolobine

Synonymous chemical names:
pithecolobine

External chemical identifiers:
CID:442870, ChEBI:8253, SureChEMBL:SCHEMBL6315456

---

Chemical structure information

SMILES:
CCCCCCCCCC1NCCCNCCCCNCCCNC(=O)C1

InChI:
InChI=1S/C22H46N4O/c1-2-3-4-5-6-7-8-13-21-20-22(27)26-19-12-17-24-15-10-9-14-23-16-11-18-25-21/h21,23-25H,2-20H2,1H3,(H,26,27)

InChIKey:
QEGMJRQKNQFEEZ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCCCNCCCNCCCCNCCCNC=O)C%17

Functional groups:
CNC, CNC(C)=O

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCNCCCNCCCCNCCCN1

Scaffold Graph/Node level:
OC1CCNCCCNCCCCNCCCN1

Scaffold Graph level:
CC1CCCCCCCCCCCCCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolactams

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Polyamines

NP-Likeness score: 0.791

---

Chemical structure download