Brocazine A
AlkaPlorer ID: AK025409
Synonym: None
IUPAC Name: (1R,4S,5S,9S,11R,14S,15R,16S,19R)-5,15-dihydroxy-16-methoxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-6-ene-2,8,12,18-tetrone
Structure
SMILES: CO[C@H]1CC(=O)[C@@H]2C[C@@]34SS[C@]5(C[C@@H]6C(=O)C=C[C@H](O)[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]1O
InChI: InChI=1S/C19H20N2O7S2/c1-28-12-4-11(24)8-6-19-16(26)20-13-7(9(22)2-3-10(13)23)5-18(20,29-30-19)17(27)21(19)14(8)15(12)25/h2-3,7-8,10,12-15,23,25H,4-6H2,1H3/t7-,8+,10+,12+,13+,14+,15+,18-,19-/m1/s1
InChIKey: YKOHVJYVUXMVQJ-GBNOLNRVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium brocae | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 452.51000000000016
TPSA？: 124.45
MolLogP？: -0.9296999999999992
Number of H-Donors: 2
Number of H-Acceptors: 9
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | IC50 | 4200.0 | nM | 10.1021/np500382k |
| Homo sapiens | HeLa | IC50 | 6800.0 | nM | 10.1021/np500382k |
| Homo sapiens | HepG2 | IC50 | 6400.0 | nM | 10.1021/np500382k |
| Homo sapiens | MCF7 | IC50 | 5500.0 | nM | 10.1021/np500382k |
| Homo sapiens | NCI-H460 | IC50 | 4900.0 | nM | 10.1021/np500382k |
| Homo sapiens | SW1990 | IC50 | 6000.0 | nM | 10.1021/np500382k |
| Homo sapiens | SW480 | IC50 | 2000.0 | nM | 10.1021/np500382k |
| Homo sapiens | U-251 | IC50 | 5200.0 | nM | 10.1021/np500382k |
| None | NON-PROTEIN TARGET | IC50 | 2600.0 | nM | 10.1021/np500382k |