Summary

IMPPAT Phytochemical identifier: IMPHY006714

Phytochemical name: methyl (1R,9R,10S,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-13-(trideuteriomethoxycarbonyl)-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-

Synonymous chemical names:
4'-deoxyleurosidine

External chemical identifiers:
CID:71315502

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Chemical structure information

SMILES:
CC[C@@H]1CN2CCc3c([C@@](C[C@@H](C1)C2)(C(=O)OC([2H])([2H])[2H])c1cc2c(cc1OC)N([C@@H]1[C@@]42CCN2[C@H]4[C@@](CC)(C=CC2)[C@@H]([C@]1(O)C(=O)OC)OC(=O)C)C)[nH]c1c3cccc1

InChI:
InChI=1S/C46H58N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,22-23,28-29,38-40,47,54H,8-9,15,17-21,24-26H2,1-7H3/t28-,29+,38-,39+,40-,43+,44+,45-,46-/m0/s1/i6D3

InChIKey:
AGKYIOIIEPFTEV-MMALCCGMSA-N

DeepSMILES:
CC[C@@H]CNCCcc[C@@]C[C@@H]C%11)C9)))C=O)OC[2H])[2H])[2H]))))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C)))))))[nH]cc5cccc6

Functional groups:
CC(=O)OC, CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3

Scaffold Graph level:
C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vinca alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 1.533

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Chemical structure download