Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006693

Phytochemical name: Cissampareine

Synonymous chemical names:
cissampareine, Cissampareine

External chemical identifiers:
CID:CID_254905, ChEMBL:CHEMBL2063771, ZINC:ZINC000060184488

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Chemical structure information

SMILES:
COc1cc2CCN=C3c2c(c1OCc1ccc(cc1)C[C@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(OC)c(c2)OC)O

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/h5-12,19-20,29,40H,13-18,21H2,1-4H3/t29-/m1/s1

InChIKey:
CXLYPEWFHWCEFN-GDLZYMKVSA-N

DeepSMILES:
COcccCCN=Cc6cc%10OCcccccc6))C[C@H]NC)CCcc6cOccccC%24)cc6)))))))cOC))cc6)OC)))))))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c1)Oc1ccc(cc1)CC1=NCCc4ccc(cc41)OCc1ccc(cc1)CC3NCC2

Scaffold Graph/Node level:
C1CC2CCNC3CC4CCC(CC4)COC4CCC5CCNC(CC6CCC(CC6)OC(C1)C23)C5C4

Scaffold Graph level:
C1CC2CCC3CCC4CCC(CC4)CC4CCCC5CCCC(CC6CCC(CC6)CC(C1)C2C3)C54

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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: 1.869

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Chemical structure download