Summary

IMPPAT Phytochemical identifier: IMPHY007940

Phytochemical name: Emarginatine A

Synonymous chemical names:
emarginatine a

External chemical identifiers:
CID:44567101, ChEMBL:CHEMBL505844, ZINC:ZINC000169357918

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Chemical structure information

SMILES:
CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)c3ccc(=O)n(c3)C)[C@H]3[C@@]([C@@]42O[C@@]([C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)O

InChI:
InChI=1S/C43H50N2O19/c1-19-20(2)37(52)63-34-32(62-38(53)26-13-14-28(51)45(10)16-26)36(61-25(7)50)42(18-56-21(3)46)35(60-24(6)49)31(58-22(4)47)29-33(59-23(5)48)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3/t19-,20+,29-,31-,32+,33-,34+,35-,36+,40+,41-,42-,43+/m1/s1

InChIKey:
QLEWEJBYJKTAKW-RKKKQLFISA-N

DeepSMILES:
CC=O)OC[C@@][C@@H]OC=O)C)))[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@@][C@]6O[C@@][C@H][C@H][C@H]%11OC=O)C))))OC=O)C))))[C@H]5OC=O)C)))))C)COC=O)cc[C@@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)O

Functional groups:
CC(=O)OC, CO, COC, COC(C)=O, c=O, cC(=O)OC, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ncccc2C(=O)OCC2OC34CC2CCC3CC(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1

Scaffold Graph/Node level:
OC1CCC(C(O)OC2CC3CCC4CC35CC2OC(O)CCC2NCCCC2C(O)OCC4O5)CN1

Scaffold Graph level:
CC1CCC(C(C)CC2CC3CCC4CC35CC4CCC(C)C3CCCCC3CCC(C)CC2C5)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Agarofuran sesquiterpenoids

NP-Likeness score: 1.549

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Chemical structure download