Summary

IMPPAT Phytochemical identifier: IMPHY002749

Phytochemical name: Punjabine

Synonymous chemical names:
punjabine

External chemical identifiers:
CID:101428301, ZINC:ZINC000085813371

---

Chemical structure information

SMILES:
O=Cc1ccc(c(c1)Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1c1Oc3cc4c(cc3Oc1c(c2)OC)CCN(C4=O)C)O

InChI:
InChI=1S/C35H32N2O7/c1-36-12-11-23-17-31(41-3)33-34(44-30-18-25-22(16-29(30)43-33)10-13-37(2)35(25)40)32(23)26(36)14-20-4-7-24(8-5-20)42-28-15-21(19-38)6-9-27(28)39/h4-9,15-19,26,39H,10-14H2,1-3H3/t26-/m0/s1

InChIKey:
WUUQNVFSQHFGSF-SANMLTNESA-N

DeepSMILES:
O=Ccccccc6)Occcccc6))C[C@@H]NC)CCcc6cOcccccc6Oc%10cc%14)OC)))))))CCNC6=O))C)))))))))))))))))))))))O

Functional groups:
CN(C)C, cC(=O)N(C)C, cC=O, cO, cOC, cOc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NCCc2cc3c(cc21)Oc1c(ccc2c1C(Cc1ccc(Oc4ccccc4)cc1)NCC2)O3

Scaffold Graph/Node level:
OC1NCCC2CC3OC4CCC5CCNC(CC6CCC(OC7CCCCC7)CC6)C5C4OC3CC21

Scaffold Graph level:
CC1CCCC2CC3CC4CCC5CCCC(CC6CCC(CC7CCCCC7)CC6)C5C4CC3CC12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.07

---

Chemical structure download