Brocazine C
AlkaPlorer ID: AK076112
Synonym: None
IUPAC Name: (1R,4S,5R,6S,9R,11R,14S,15S,18S,19S)-5,6,15,18-tetrahydroxy-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docos-16-ene-2,8,12-trione
Structure
SMILES: O=C1C[C@H](O)[C@H](O)[C@@H]2[C@H]1C[C@@]13SS[C@]4(C[C@H]5[C@@H]([C@@H](O)C=C[C@@H]5O)N4C1=O)C(=O)N23
InChI: InChI=1S/C18H20N2O7S2/c21-8-1-2-9(22)12-6(8)4-17-16(27)20-13-7(10(23)3-11(24)14(13)25)5-18(20,29-28-17)15(26)19(12)17/h1-2,6-9,11-14,21-22,24-25H,3-5H2/t6-,7+,8+,9+,11+,12+,13+,14+,17-,18-/m1/s1
InChIKey: LPUHZOUWCQALDK-LENHPZMJSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium brocae | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 440.4990000000001
TPSA？: 138.61
MolLogP？: -1.7919999999999996
Number of H-Donors: 4
Number of H-Acceptors: 9
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | IC50 | 20000.0 | nM | 10.1021/np500382k |
| Homo sapiens | HeLa | IC50 | 20000.0 | nM | 10.1021/np500382k |
| Homo sapiens | HepG2 | IC50 | 20000.0 | nM | 10.1021/np500382k |
| Homo sapiens | MCF7 | IC50 | 20000.0 | nM | 10.1021/np500382k |
| Homo sapiens | NCI-H460 | IC50 | 20000.0 | nM | 10.1021/np500382k |
| Homo sapiens | SW1990 | IC50 | 20000.0 | nM | 10.1021/np500382k |
| Homo sapiens | SW480 | IC50 | 20000.0 | nM | 10.1021/np500382k |
| Homo sapiens | U-251 | IC50 | 20000.0 | nM | 10.1021/np500382k |
| None | NON-PROTEIN TARGET | IC50 | 20000.0 | nM | 10.1021/np500382k |