Brocazine B
AlkaPlorer ID: AK083632
Synonym: None
IUPAC Name: (1R,4S,5S,9S,11R,14S,15S,19R)-5,15-dihydroxy-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: O=C1C=C[C@H](O)[C@@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@H]5C(=O)CC[C@H](O)[C@H]5N4C1=O)C(=O)N23
InChI: InChI=1S/C18H18N2O6S2/c21-9-1-3-11(23)13-7(9)5-17-15(25)20-14-8(10(22)2-4-12(14)24)6-18(20,28-27-17)16(26)19(13)17/h1,3,7-8,11-14,23-24H,2,4-6H2/t7-,8+,11+,12+,13+,14+,17-,18-/m1/s1
InChIKey: NOMAQNRAYYWNOP-IMHILIGISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Penicillium brocae | Penicillium | Aspergillaceae | Eurotiales | Eurotiomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 422.4840000000002
TPSA？: 115.21999999999998
MolLogP？: -0.5546000000000002
Number of H-Donors: 2
Number of H-Acceptors: 8
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | DU-145 | IC50 | 3600.0 | nM | 10.1021/np500382k |
| Homo sapiens | HeLa | IC50 | 5300.0 | nM | 10.1021/np500382k |
| Homo sapiens | HepG2 | IC50 | 5500.0 | nM | 10.1021/np500382k |
| Homo sapiens | MCF7 | IC50 | 6100.0 | nM | 10.1021/np500382k |
| Homo sapiens | NCI-H460 | IC50 | 4000.0 | nM | 10.1021/np500382k |
| Homo sapiens | SW1990 | IC50 | 6400.0 | nM | 10.1021/np500382k |
| Homo sapiens | SW480 | IC50 | 1200.0 | nM | 10.1021/np500382k |
| Homo sapiens | U-251 | IC50 | 3500.0 | nM | 10.1021/np500382k |
| None | NON-PROTEIN TARGET | IC50 | 2400.0 | nM | 10.1021/np500382k |