Deacetylhectochlorin
AlkaPlorer ID: AK049070
Synonym: None
IUPAC Name: (5S,12S,13S,16S)-12-(4,4-dichloropentyl)-5-hydroxy-16-(2-hydroxypropan-2-yl)-4,4,13-trimethyl-3,11,15-trioxa-7,18-dithia-20,21-diazatricyclo[15.2.1.16,9]henicosa-1(19),6(21),8,17(20)-tetraene-2,10,14-trione
Structure
SMILES: C[C@@H]1C(=O)O[C@@H](C(C)(C)O)C2=NC(=CS2)C(=O)OC(C)(C)[C@H](O)C2=NC(=CS2)C(=O)O[C@H]1CCCC(C)(Cl)Cl
InChI: InChI=1S/C25H32Cl2N2O8S2/c1-12-15(8-7-9-25(6,26)27)35-21(32)13-10-38-18(28-13)16(30)24(4,5)37-22(33)14-11-39-19(29-14)17(23(2,3)34)36-20(12)31/h10-12,15-17,30,34H,7-9H2,1-6H3/t12-,15-,16+,17+/m0/s1
InChIKey: VZEAHVQDYHOSRG-KKBVYLPWSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bursatella leachii | Bursatella | Aplysiidae | Aplysiida | Gastropoda | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 623.5770000000001
TPSA？: 145.14
MolLogP？: 5.163000000000006
Number of H-Donors: 2
Number of H-Acceptors: 12
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HEK293 | IC50 | 6000.0 | nM | 10.1021/np900173d |
| Homo sapiens | KB | ED50 | 0.31 | uM | 10.1021/np0500124 |
| Homo sapiens | NCI-H187 | ED50 | 0.32 | uM | 10.1021/np0500124 |
| None | NON-PROTEIN TARGET | ED50 | 1.03 | uM | 10.1021/np0500124 |