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Cononitarine B

AlkaPlorer ID: AK058087

Synonym: '(-)-Cononitarine B'

IUPAC Name: methyl (1S,15R,17S,18S)-17-ethyl-5-[(1S,12R,14S,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-6-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

Structure

SMILES: C/C=C1/CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C3=C(O)C=CC4=C3NC3=C4CCN4C[C@@H]5C[C@H](CC)[C@H]4[C@@]3(C(=O)OC)C5)C[C@@H]1[C@]2(CO)C(=O)OC

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InChI: InChI=1S/C43H52N4O6/c1-6-24-16-23-19-42(40(50)52-4)38-28(14-15-47(20-23)39(24)42)27-12-13-33(49)35(37(27)45-38)30-17-31-25(7-2)21-46(3)34(43(31,22-48)41(51)53-5)18-29-26-10-8-9-11-32(26)44-36(29)30/h7-13,23-24,30-31,34,39,44-45,48-49H,6,14-22H2,1-5H3/b25-7-/t23-,24+,30-,31+,34+,39+,42-,43+/m1/s1

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InChIKey: AKMMTZWJQROODJ-GBKBJXDPSA-N

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Properties Information

Molecule Weight: 720.9110000000002

TPSA？: 131.12

MolLogP？: 5.548400000000006

Number of H-Donors: 4

Number of H-Acceptors: 8

RingCount: 10

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 9400.0 nM 10.1021/np400130y
Homo sapiens HL-60 IC50 2900.0 nM 10.1021/np400130y
Homo sapiens MCF7 IC50 3020.0 nM 10.1021/np400130y
Homo sapiens SW480 IC50 2720.0 nM 10.1021/np400130y
None NON-PROTEIN TARGET IC50 3750.0 nM 10.1021/np400130y

Metabolism Information