Summary

IMPPAT Phytochemical identifier: IMPHY006604

Phytochemical name: (8beta)-8-(acetyloxy)-9-O-benzoyl-2-O-9-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbony]levonine

Synonymous chemical names:
emarginatine b

External chemical identifiers:
CID:70697733, ChEBI:65839, ZINC:ZINC000263614609

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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)c1ccccc1)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/C48H52N2O19/c1-23-24(2)41(56)67-38-36(66-43(58)30-17-18-32(55)50(9)20-30)40(65-28(6)54)47(22-61-25(3)51)39(68-42(57)29-14-11-10-12-15-29)35(63-26(4)52)33-37(64-27(5)53)48(47,46(38,8)60)69-45(33,7)21-62-44(59)31-16-13-19-49-34(23)31/h10-20,23-24,33,35-40,60H,21-22H2,1-9H3/t23-,24+,33-,35+,36+,37-,38+,39-,40+,45+,46+,47+,48+/m1/s1

InChIKey:
OIYGAGDGUHYHMX-WFSDONNESA-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)cccccc6)))))))))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)OCC2OC34CC2CC(OC(=O)c2ccccc2)C3CC(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1

Scaffold Graph/Node level:
OC1CCC(C(O)OC2CC3C(OC(O)C4CCCCC4)CC4CC35CC2OC(O)CCC2NCCCC2C(O)OCC4O5)CN1

Scaffold Graph level:
CC1CCC(C(C)CC2CC3C(CC(C)C4CCCCC4)CC4CC35CC4CCC(C)C3CCCCC3CCC(C)CC2C5)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: 1.474

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Chemical structure download