Schizine B
AlkaPlorer ID: AK098973
Synonym: None
IUPAC Name: (1R,4S,7S,10S,19S)-4-(1H-indol-3-ylmethyl)-9,9-dimethyl-6,15,17-trioxa-3-azapentacyclo[11.5.1.01,10.02,7.016,19]nonadeca-2,12-diene-5,18-dione
Structure
SMILES: CC1(C)C[C@@H]2OC(=O)[C@H](CC3=CNC4=CC=CC=C34)N=C2[C@@]23C(=O)OC4OCC(=CC[C@@H]12)[C@H]43
InChI: InChI=1S/C26H26N2O5/c1-25(2)10-18-21(26-19(25)8-7-13-12-31-23(20(13)26)33-24(26)30)28-17(22(29)32-18)9-14-11-27-16-6-4-3-5-15(14)16/h3-7,11,17-20,23,27H,8-10,12H2,1-2H3/t17-,18-,19-,20+,23?,26+/m0/s1
InChIKey: KJGOXXYRSAWVEF-LNXYMLJESA-N
Reference
Iminolactones from <i>Schizophyllum commune</i>
PubChem CID: 122179283
LOTUS: LTS0130524
NPASS: NPC472762
{NPAtlas: NPA014335
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Schizophyllum commune | Schizophyllum | Schizophyllaceae | Agaricales | Agaricomycetes | Basidiomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 446.5030000000002
TPSA？: 89.98000000000002
MolLogP？: 3.3373000000000017
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | MCF7 | IC50 | 6700.0 | nM | 10.1021/np500836y |
| Homo sapiens | PC-3 | IC50 | 13400.0 | nM | 10.1021/np500836y |
| Mus musculus | EL4 | IC50 | 4000.0 | nM | 10.1021/np500836y |
| None | ADMET | GI | 20.0 | % | 10.1021/np500836y |
| None | ADMET | GI | 41.0 | % | 10.1021/np500836y |
| None | ADMET | IC50 | 1230000.0 | nM | 10.1021/np500836y |