Summary

IMPPAT Phytochemical identifier: IMPHY004514

Phytochemical name: Cissampareine

Synonymous chemical names:
cissampareine

External chemical identifiers:
CID:5351601

---

Chemical structure information

SMILES:
COC1=C2OCc3ccc(cc3)C[C@H]3N(C)CCc4c3c(Oc3ccc(CC5=C(C(=C1)CCN5)C2=O)cc3)c(OC)c(c4)OC

InChI:
InChI=1S/C37H38N2O6/c1-39-16-14-26-20-31(42-3)36(43-4)37-33(26)29(39)18-23-5-7-24(8-6-23)21-44-35-30(41-2)19-25-13-15-38-28(32(25)34(35)40)17-22-9-11-27(45-37)12-10-22/h5-12,19-20,29,38H,13-18,21H2,1-4H3/t29-/m1/s1

InChIKey:
VPZDOTDOKSWSKL-GDLZYMKVSA-N

DeepSMILES:
COC=COCcccccc6))C[C@H]NC)CCcc6cOccccCC=CC=C%26)CCN6))))C%24=O)))))cc6)))))))cOC))cc6)OC

Functional groups:
CN(C)C, COC1=C(OC)C(=O)C2=C(C)NCCC2=C1, cOC, cOc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=CC=C3CCNC(=C13)Cc1ccc(cc1)Oc1cccc3c1C(Cc1ccc(cc1)CO2)NCC3

Scaffold Graph/Node level:
OC1C2CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(CC6CCC(CC6)CO2)C54)C31

Scaffold Graph level:
CC1C2CCC3CCC(CC3)CC3CCCC4CCCC(CC5CCC(CC5)CC5CCCC(CC2)C51)C43

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.644

---

Chemical structure download