Rostratin D
AlkaPlorer ID: AK053030
Synonym: None
IUPAC Name: (1R,4R,5R,6R,9S,11R,14R,15R,16R,19S)-5,15-dihydroxy-6,16-bis(sulfanyl)-21,22-dithia-3,13-diazahexacyclo[9.9.2.01,13.03,11.04,9.014,19]docosane-2,8,12,18-tetrone
Structure
SMILES: O=C1C[C@@H](S)[C@H](O)[C@H]2[C@@H]1C[C@@]13SS[C@]4(C[C@@H]5C(=O)C[C@@H](S)[C@H](O)[C@@H]5N4C1=O)C(=O)N23
InChI: InChI=1S/C18H20N2O6S4/c21-7-1-9(27)13(23)11-5(7)3-17-15(25)20-12-6(8(22)2-10(28)14(12)24)4-18(20,30-29-17)16(26)19(11)17/h5-6,9-14,23-24,27-28H,1-4H2/t5-,6-,9-,10-,11-,12-,13+,14+,17-,18-/m1/s1
InChIKey: GCSPJPVOPHGWRM-XPMVLQEKSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Exserohilum rostratum | Exserohilum | Pleosporaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 488.6340000000002
TPSA？: 115.21999999999998
MolLogP？: -0.5140000000000001
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HCT-116 | IC50 | 35000.0 | nM | 10.1021/np049920b |