Dianthin D
AlkaPlorer ID: AK042947
Synonym: ''
IUPAC Name: (3S,9S,12S,18S,21S,24S)-18-benzyl-21-[(2S)-butan-2-yl]-12-(hydroxymethyl)-9-(2-methylpropyl)-1,7,10,13,16,19,22-heptazatricyclo[22.3.0.03,7]heptacosane-2,8,11,14,17,20,23-heptone
Structure
SMILES: CC[C@H](C)[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)[C@H](CO)N=C(O)CN=C(O)[C@H](CC2=CC=CC=C2)N=C1O
InChI: InChI=1S/C36H53N7O8/c1-5-22(4)30-34(49)39-24(18-23-11-7-6-8-12-23)31(46)37-19-29(45)38-26(20-44)32(47)40-25(17-21(2)3)35(50)43-16-10-14-28(43)36(51)42-15-9-13-27(42)33(48)41-30/h6-8,11-12,21-22,24-28,30,44H,5,9-10,13-20H2,1-4H3,(H,37,46)(H,38,45)(H,39,49)(H,40,47)(H,41,48)/t22-,24-,25-,26-,27-,28-,30-/m0/s1
InChIKey: WDMPLDBBPHPZPY-DISOGWJASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Dianthus superbus | Dianthus | Caryophyllaceae | Caryophyllales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 711.8610000000001
TPSA？: 223.8
MolLogP？: 3.566100000000006
Number of H-Donors: 6
Number of H-Acceptors: 8
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 20.0 | ug.mL-1 | 10.1021/np040036v |
| Homo sapiens | HepG2 | IC50 | 20.0 | ug.mL-1 | 10.1021/np040036v |
| Homo sapiens | MCF7 | IC50 | 20.0 | ug.mL-1 | 10.1021/np040036v |
| Homo sapiens | MDA-MB-231 | IC50 | 20.0 | ug.mL-1 | 10.1021/np040036v |
| None | NON-PROTEIN TARGET | IC50 | 20.0 | ug.mL-1 | 10.1021/np040036v |