Rostratin B
AlkaPlorer ID: AK052996
Synonym: None
IUPAC Name: (1R,4R,5S,9S,11R,14R,15S,19S)-5,15-dihydroxy-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=C1CC[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/C18H20N2O6S2/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/h7-8,11-14,23-24H,1-6H2/t7-,8-,11+,12+,13-,14-,17-,18-/m1/s1
InChIKey: ICKHXBRXCAORGF-ZJNFRVSGSA-N
Reference
PubChem CID: 11487079
LOTUS: LTS0022643
SuperNatural Ⅲ: SN0141870-03
NPASS: NPC309731
{NPAtlas: NPA011018
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Exserohilum rostratum | Exserohilum | Pleosporaceae | Pleosporales | Dothideomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 424.50000000000017
TPSA？: 115.21999999999998
MolLogP？: -0.3305999999999999
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 | HCT-116 | IC50 | 4400.0 | nM | 10.1021/np049920b |