Summary

IMPPAT Phytochemical identifier: IMPHY002797

Phytochemical name: Menisarine

Synonymous chemical names:
menisarine

External chemical identifiers:
CID:101427593

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Chemical structure information

SMILES:
COc1cc2CCN(C3c2c2c1Oc1c(O2)c(OC)cc2c1C(=NCC2)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C

InChI:
InChI=1S/C36H34N2O6/c1-38-14-12-23-19-30(41-4)34-36-32(23)26(38)16-21-7-10-27(39-2)28(17-21)42-24-8-5-20(6-9-24)15-25-31-22(11-13-37-25)18-29(40-3)33(44-36)35(31)43-34/h5-10,17-19,26H,11-16H2,1-4H3

InChIKey:
NFJBFDIGRHLZNO-UHFFFAOYSA-N

DeepSMILES:
COcccCCNCc6cc%10OccO6)cOC))ccc6C=NCC6)))CccccOcccC%22)ccc6OC)))))))))cc6)))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3ccc4c(c31)Oc1ccc3c(c1O4)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5C(CCC6CCNC(C2)C65)OC4C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6C(CCC7CCCC(CC(C1)C2)C76)CC5C43

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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: 1.827

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Chemical structure download