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Deoxybouvardin

AlkaPlorer ID: AK021159

Synonym: None

IUPAC Name: (1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaene-2,5,8,11,14,30-hexone

Structure

SMILES: COC1=CC=C(C[C@H]2C(O)=N[C@@H](C)C(=O)N(C)[C@H]3CC4=CC=C(C=C4)OC4=CC(=CC=C4O)C[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](C)C(=O)N2C)N(C)C3=O)C=C1

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InChI: InChI=1S/C40H48N6O9/c1-22-35(48)42-23(2)38(51)44(4)30(18-25-8-13-28(54-7)14-9-25)37(50)43-24(3)39(52)46(6)32-19-26-10-15-29(16-11-26)55-34-21-27(12-17-33(34)47)20-31(36(49)41-22)45(5)40(32)53/h8-17,21-24,30-32,47H,18-20H2,1-7H3,(H,41,49)(H,42,48)(H,43,50)/t22-,23+,24+,30+,31+,32+/m1/s1

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InChIKey: VXVGFMUNENQGFW-LZQLRFBTSA-N

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Properties Information

Molecule Weight: 756.857

TPSA？: 197.39

MolLogP？: 4.064000000000003

Number of H-Donors: 4

Number of H-Acceptors: 9

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens A549 IC50 60.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens Bel-7402 IC50 80.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens BGC-823 IC50 10.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens DU-145 IC50 10.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HeLa IC50 40.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens HepG2 IC50 140.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens MDA-MB-231 IC50 10.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens PC-3 IC50 50.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens SMMC-7721 IC50 130.0 nM 10.1016/j.bmc.2010.10.019
Homo sapiens U-251 IC50 1.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus B16 IC50 1.0 nM 10.1016/j.bmc.2010.10.019
Mus musculus P388 IC50 0.014 ug.mL-1 10.1016/j.bmcl.2007.11.030
Mus musculus P388 IC50 3.548 nM 10.1016/j.ejmech.2009.02.005
Mus musculus RAW264.7 IC50 50.0 nM 10.1016/j.bmc.2010.10.019
None Unchecked IC50 30.0 nM 10.1016/j.bmc.2010.10.019

Metabolism Information