Summary
IMPPAT Phytochemical identifier: IMPHY001378
Phytochemical name: [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22S,23R,24R,25R)-21,24-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.
Synonymous chemical names:emarginatine f
External chemical identifiers:CID:44575688, ChEMBL:CHEMBL499746, ZINC:ZINC000169358144
Chemical structure information
SMILES:
CC(=O)OC[C@]12[C@@H](OC(=O)c3ccccc3)[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)O)[C@H]4OC(=O)C)(C)COC(=O)c1c([C@@H]([C@@H](C(=O)O3)C)C)nccc1)(C)OInChI:
InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3/t22-,23+,31-,33+,34+,35-,36-,37+,38+,43+,44-,45-,46+/m1/s1InChIKey:
RQZCESDGZDJIIK-QPSPWVOASA-NDeepSMILES:
CC=O)OC[C@@][C@@H]OC=O)cccccc6))))))))[C@@H]OC=O)cccc=O)nc6)C))))))))[C@H][C@@][C@]6O[C@@][C@H][C@@H][C@H]%11OC=O)C))))O))[C@H]5OC=O)C)))))C)COC=O)cc[C@@H][C@@H]C=O)O%14))C))C))nccc6))))))))))))C)OFunctional groups:
CC(=O)OC, CO, COC, COC(C)=O, c=O, cC(=O)OC, cn(c)C, cnc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1CCc2ncccc2C(=O)OCC2OC34CC2CCC3C(OC(=O)c2ccccc2)C(OC(=O)c2ccc(=O)[nH]c2)C(C4)O1Scaffold Graph/Node level:
OC1CCC(C(O)OC2C3CC45CC(CCC4C2OC(O)C2CCCCC2)C(COC(O)C2CCCNC2CCC(O)O3)O5)CN1Scaffold Graph level:
CC1CCC(C(C)CC2C3CC(C)CCC4CCCCC4C(C)CCC4CC5(CC4CCC5C2CC(C)C2CCCCC2)C3)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesNP Classifier Biosynthetic pathway: Alkaloids, Terpenoids
NP Classifier Superclass: Nicotinic acid alkaloids, Sesquiterpenoids, Pseudoalkaloids
NP Classifier Class: Agarofuran sesquiterpenoids, Pyridine alkaloids, Terpenoid alkaloids
NP-Likeness score: 1.585
Chemical structure download
