Adociaquinone A
AlkaPlorer ID: AK143575
Synonym: None
IUPAC Name: (1S)-1-methyl-10,10-dioxo-18-oxa-10lambda6-thia-7-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=C2C=C2C(=O)C3=NCCS(=O)(=O)C3=C(O)C2=C1
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)17(24)16-21(19(11)26)30(27,28)6-5-23-16/h7-9,26H,2-6H2,1H3/t22-/m0/s1
InChIKey: XMMUEJLHMRZENL-QFIPXVFZSA-N
Reference
NPASS: NPC472358
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 423.4460000000002
TPSA？: 114.01
MolLogP？: 2.7586000000000004
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 | 78000.0 | nM | 10.1021/jm00022a016 |
| Drosophila melanogaster | DNA topoisomerase II | IC90 | 118000.0 | nM | 10.1021/jm00022a016 |
| Homo sapiens | HCT-116 | IC50 | 24000.0 | 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 | 6400.0 | 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 | 6300.0 | nM | 10.1021/np3002892 |
| Homo sapiens | T47D | Activity | 47.0 | % | 10.1021/np3002892 |
| Homo sapiens | T47D | Activity | nan | None | 10.1021/np3002892 |
| Homo sapiens | T47D | IC50 | 2600.0 | nM | 10.1021/np3002892 |
| None | Unchecked | Ratio | 3.0 | None | 10.1021/jm00022a016 |