Not named
AlkaPlorer ID: AK073274
Synonym: None
IUPAC Name: [(1R,4S,5S,10R,11R,14S,15S)-5,10-dihydroxy-1,11-bis(methylsulfanyl)-2,12-dioxo-18-oxa-3,13-diazapentacyclo[11.8.0.03,11.04,9.014,20]henicosa-6,8,16,19-tetraen-15-yl] (E)-3-hydroxy-2,4,6-trimethyl-5-oxooct-6-enoate
Structure
SMILES: C/C=C(\C)C(=O)C(C)C(O)C(C)C(=O)O[C@H]1C=COC=C2C[C@@]3(SC)C(=O)N4[C@H]5C(=CC=C[C@@H]5O)[C@@H](O)[C@@]4(SC)C(=O)N3[C@@H]21
InChI: InChI=1S/C31H38N2O9S2/c1-7-15(2)24(35)16(3)25(36)17(4)27(38)42-21-11-12-41-14-18-13-30(43-5)28(39)33-23-19(9-8-10-20(23)34)26(37)31(33,44-6)29(40)32(30)22(18)21/h7-12,14,16-17,20-23,25-26,34,36-37H,13H2,1-6H3/b15-7+/t16?,17?,20-,21-,22-,23-,25?,26+,30+,31+/m0/s1
InChIKey: VFDHVMKCCDEIQX-KBGDTOIJSA-N
Reference
Bioactive Compounds from the Seed Fungus <i>Menisporopsis </i><i>theobromae</i> BCC 3975
PubChem CID: 16059793
LOTUS: LTS0085141
NPASS: NPC475342
{NPAtlas: NPA006107
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Menisporopsis theobromae | Menisporopsis | Chaetosphaeriaceae | Chaetosphaeriales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 646.7840000000002
TPSA？: 153.91
MolLogP？: 1.6563
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | IC50 | 30900.0 | nM | 10.1021/np0601197 |
| Homo sapiens | NCI-H187 | IC50 | 22900.0 | nM | 10.1021/np0601197 |
| Mycobacterium tuberculosis | Mycobacterium tuberculosis | MIC | 154800.0 | nM | 10.1021/np0601197 |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 30900.0 | nM | 10.1021/np0601197 |
| None | NON-PROTEIN TARGET | IC50 | 29200.0 | nM | 10.1021/np0601197 |