Not named
AlkaPlorer ID: AK060861
Synonym: None
IUPAC Name: (1R,4S,5S,11R,14S,15S)-5,15-dihydroxy-1,11-bis(methylsulfanyl)-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraene-2,12-dione
Structure
SMILES: CS[C@@]12CC3=CC=C[C@H](O)[C@H]3N1C(=O)[C@]1(SC)CC3=COC=C[C@H](O)[C@H]3N1C2=O
InChI: InChI=1S/C20H22N2O5S2/c1-28-19-8-11-4-3-5-13(23)15(11)21(19)18(26)20(29-2)9-12-10-27-7-6-14(24)16(12)22(20)17(19)25/h3-7,10,13-16,23-24H,8-9H2,1-2H3/t13-,14-,15-,16-,19+,20+/m0/s1
InChIKey: AVDUYOJPBSBNCQ-PSJNWGMYSA-N
Reference
Bioactive Compounds from the Seed Fungus <i>Menisporopsis </i><i>theobromae</i> BCC 3975
PubChem CID: 16091527
LOTUS: LTS0099880
SuperNatural Ⅲ: SN0016230-01
NPASS: NPC97580
{NPAtlas: NPA004375
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Menisporopsis theobromae | Menisporopsis | Chaetosphaeriaceae | Chaetosphaeriales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
| None | Menisporopsis | Chaetosphaeriaceae | Chaetosphaeriales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 434.53900000000016
TPSA？: 90.31
MolLogP？: 0.9661999999999996
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 46000.0 | nM | 10.1021/np0601197 |
| Homo sapiens | NCI-H187 | IC50 | 46000.0 | nM | 10.1021/np0601197 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 7140.0 | nM | 10.1021/np0601197 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 46000.0 | nM | 10.1021/np0601197 |
| None | NON-PROTEIN TARGET | IC50 | 46000.0 | nM | 10.1021/np0601197 |