Hectochlorin
AlkaPlorer ID: AK000336
Synonym: None
IUPAC Name: [(5S,12S,13S,16S)-12-(4,4-dichloropentyl)-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-2,10,14-trioxo-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraen-5-yl] acetate
Structure
SMILES: CC(=O)O[C@@H]1C2=NC(=CS2)C(=O)O[C@@H](CCCC(C)(Cl)Cl)[C@H](C)C(=O)O[C@@H](C(C)(C)O)C2=NC(=CS2)C(=O)OC1(C)C
InChI: InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1
InChIKey: USXIYWCPCGVOKF-NOENWEJRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lyngbya majuscula | Lyngbya | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 665.614
TPSA？: 151.21
MolLogP？: 5.733800000000008
Number of H-Donors: 1
Number of H-Acceptors: 13
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bacillus subtilis | Bacillus subtilis | Activity | nan | None | 10.1021/np0106283 |
| Candida albicans | Candida albicans | IC50 | 20.0 | nM | 10.1016/j.bmc.2020.115792 |
| Candida albicans | Candida albicans | IZ | 11.0 | mm | 10.1021/np0106283 |
| Candida albicans | Candida albicans | IZ | 16.0 | mm | 10.1021/np0106283 |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np0106283 |
| Homo sapiens | CA46 | Activity | 37.0 | % | 10.1021/np0106283 |
| Homo sapiens | CA46 | Activity | nan | None | 10.1021/np0106283 |
| Homo sapiens | CA46 | IC50 | 20.0 | nM | 10.1021/np0106283 |
| Homo sapiens | CA46 | Ratio IC50 | 10.0 | None | 10.1021/np0106283 |
| Homo sapiens | KB | ED50 | 0.86 | uM | 10.1021/np0500124 |
| Homo sapiens | NCI-H187 | ED50 | 1.2 | uM | 10.1021/np0500124 |
| Homo sapiens | Tubulin | Activity | nan | None | 10.1021/np0106283 |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | Activity | nan | None | 10.1021/np0106283 |
| Salmonella enterica subsp. enterica | Salmonella enterica subsp. enterica | Activity | nan | None | 10.1021/np0106283 |
| Staphylococcus aureus | Staphylococcus aureus | Activity | nan | None | 10.1021/np0106283 |
| None | ADMET | IC50 | 300.0 | nM | 10.1021/np0106283 |
| None | NON-PROTEIN TARGET | GI50 | 5100.0 | nM | 10.1021/np0106283 |
| None | Unchecked | Activity | nan | None | 10.1021/np0106283 |
| None | Unchecked | EC50 | 20000.0 | nM | 10.1021/np0106283 |
| None | Unchecked | EC50 | 60000.0 | nM | 10.1021/np0106283 |