Summary

IMPPAT Phytochemical identifier: IMPHY000195

Phytochemical name: Cheratamine

Synonymous chemical names:
cheratamine

External chemical identifiers:
CID:102147588, ZINC:ZINC000238731823

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C(=O)C3=NCC2)ccc4O)cc1)C

InChI:
InChI=1S/C36H34N2O7/c1-38-14-12-21-16-29(41-2)30-19-25(21)26(38)15-20-5-8-24(9-6-20)44-28-18-23(7-10-27(28)39)34(40)33-32-22(11-13-37-33)17-31(42-3)35(43-4)36(32)45-30/h5-10,16-19,26,39H,11-15H2,1-4H3/t26-/m0/s1

InChIKey:
NMZLBZOINLRLRN-SANMLTNESA-N

DeepSMILES:
COccOC))cccc6Occcccc6OC))))CCN[C@H]6CccccOcccC=O)C%22=NCC%26)))))ccc6O))))))))cc6))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2=NCCc3cccc(c32)Oc2ccc3c(c2)C(Cc2ccc(cc2)Oc2cccc1c2)NCC3

Scaffold Graph/Node level:
OC1C2CCCC(C2)OC2CCC(CC2)CC2NCCC3CCC(CC32)OC2CCCC3CCNC1C32

Scaffold Graph level:
CC1C2CCCC(CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC1C65)CC43)C2

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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, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.767

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Chemical structure download