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Adociaquinone B

AlkaPlorer ID: AK024700

Synonym: None

IUPAC Name: (1S)-1-methyl-7,7-dioxo-18-oxa-7lambda6-thia-10-azahexacyclo[15.6.1.02,15.04,13.06,11.020,24]tetracosa-2(15),3,6(11),13,17(24),19-hexaene-5,12,16-trione

Structure

SMILES: C[C@@]12CCCC3=COC(=C31)C(=O)C1=CC3=C(C=C12)C(=O)C1=C(NCCS1(=O)=O)C3=O

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InChI: InChI=1S/C22H17NO6S/c1-22-4-2-3-10-9-29-20(15(10)22)18(25)13-7-11-12(8-14(13)22)19(26)21-16(17(11)24)23-5-6-30(21,27)28/h7-9,23H,2-6H2,1H3/t22-/m0/s1

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InChIKey: KJMXEMKLXNMFIG-QFIPXVFZSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 423.4460000000002

TPSA？: 110.51999999999998

MolLogP？: 2.0749

Number of H-Donors: 1

Number of H-Acceptors: 7

RingCount: 6

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Cricetulus griseus XRS6 IC50 23000.0 nM 10.1021/jm00022a016
Drosophila melanogaster DNA topoisomerase II IC90 78000.0 nM 10.1021/jm00022a016
Homo sapiens A2780 IC50 26000.0 nM 10.1016/j.bmc.2008.10.090
Homo sapiens DNA topoisomerase II IC90 11000.0 nM 10.1021/jm00022a016
Homo sapiens Dual specificity phosphatase Cdc25B IC50 70.0 nM 10.1016/j.bmc.2008.08.009
Homo sapiens Dual specificity phosphatase Cdc25B IC50 70.0 nM 10.1021/jm201624h
Homo sapiens Dual specificity phosphatase Cdc25B IC50 80.0 nM 10.1016/j.bmc.2008.10.090
Homo sapiens Dual specificity phosphatase Cdc25B IC50 110.0 nM 10.1016/j.bmc.2008.10.090
Homo sapiens HCT-116 IC50 21000.0 nM 10.1021/jm00022a016
Homo sapiens Hep 3B2 Activity nan None 10.1021/np3002892
Homo sapiens Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 200.0 nM 10.1021/np3002892
Homo sapiens Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha IC50 4600.0 nM 10.1021/np3002892
Homo sapiens Hypoxia inducible factors; HIF-1-alpha, HIF-2-alpha Inhibition nan % 10.1021/np3002892
Homo sapiens MDA-MB-231 IC50 6100.0 nM 10.1021/np3002892
Homo sapiens T47D IC50 2900.0 nM 10.1021/np3002892
Mus musculus Dual specificity protein phosphatase 1 IC50 1100.0 nM 10.1016/j.bmc.2008.10.090
Rattus norvegicus Dual specificity protein phosphatase 6 IC50 1530.0 nM 10.1016/j.bmc.2008.10.090
None Unchecked Ratio 3.0 None 10.1021/jm00022a016

Metabolism Information