Summary

IMPPAT Phytochemical identifier: IMPHY008169

Phytochemical name: Hayatinine

Synonymous chemical names:
hayatinin, hayatinin(4’’-o-methyl bebeerine), hayatinine

External chemical identifiers:
CID:628520

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Chemical structure information

SMILES:
COc1ccc2cc1Oc1cc3c(cc1OC)CCN(C3Cc1ccc(Oc3c4C(C2)N(C)CCc4cc(c3O)OC)cc1)C

InChI:
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3

InChIKey:
MYHQIVSWYXBWOC-UHFFFAOYSA-N

DeepSMILES:
COcccccc6Occcccc6OC))))CCNC6CccccOccCC%22)NC)CCc6ccc%10O))OC))))))))))))cc6))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)NCC4)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1

Scaffold Graph level:
C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31

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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: 1.712

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Chemical structure download