Summary

IMPPAT Phytochemical identifier: IMPHY013306

Phytochemical name: Cocsoline

Synonymous chemical names:
cocsoline

External chemical identifiers:
CID:21579624, ChEMBL:CHEMBL2262845, ZINC:ZINC000095910145, SureChEMBL:SCHEMBL15042400

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2c2c1Oc1cc4CCN[C@H](c4cc1O2)Cc1ccc(c(Oc2ccc(C3)cc2)c1)O)C

InChI:
InChI=1S/C34H32N2O5/c1-36-12-10-22-17-31(38-2)33-34-32(22)26(36)14-19-3-6-23(7-4-19)39-28-15-20(5-8-27(28)37)13-25-24-18-30(41-34)29(40-33)16-21(24)9-11-35-25/h3-8,15-18,25-26,35,37H,9-14H2,1-2H3/t25-,26-/m0/s1

InChIKey:
AFGMWONXXNDGGE-UIOOFZCWSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10OcccCCN[C@H]c6cc%10O%14))))CcccccOccccC%24)cc6)))))))c6))O))))))))))))))))))C

Functional groups:
CN(C)C, CNC, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6CC7CCCC(CC(C1)C2)C7CC6CC5C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 2.251

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Chemical structure download