Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006690

Phytochemical name: Cycleanine

Synonymous chemical names:
cycleanine, Cycleanine

External chemical identifiers:
CID:CID_121313, ChEMBL:CHEMBL443389, ChEBI:CHEBI:81051, ZINC:ZINC000044281044, FDASRS:BN8R5T4KQ9, SureChEMBL:SCHEMBL21974

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1Oc1ccc(cc1)C[C@H]1N(C)CCc4c1c(Oc1ccc(C[C@H]3N(CC2)C)cc1)c(c(c4)OC)OC

InChI:
InChI=1S/C38H42N2O6/c1-39-17-15-25-21-31(41-3)35(43-5)37-33(25)29(39)19-23-7-11-28(12-8-23)46-38-34-26(22-32(42-4)36(38)44-6)16-18-40(2)30(34)20-24-9-13-27(45-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3/t29-,30-/m1/s1

InChIKey:
ANOXEUSGZWSCQL-LOYHVIPDSA-N

DeepSMILES:
COccOC))cccc6Occcccc6))C[C@H]NC)CCcc6cOccccC[C@H]%22NCC%26))C))))cc6)))))))ccc6)OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c3c(c1)Oc1ccc(cc1)CC1NCCc4cccc(c41)Oc1ccc(cc1)CC3NCC2

Scaffold Graph/Node level:
C1CC2CCNC3CC4CCC(CC4)OC4CCCC5CCNC(CC6CCC(CC6)OC(C1)C23)C54

Scaffold Graph level:
C1CC2CCCC3CC4CCC(CC4)CC4CCCC5CCCC(CC6CCC(CC6)CC(C1)C23)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, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.081

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Chemical structure download