Thapoxepine A
AlkaPlorer ID: AK138146
Synonym: None
IUPAC Name: (6R,7S,8R)-10-methoxy-6-(4-methoxyphenyl)-8-[2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-9-oxo-7-phenyl-7,8-dihydro-[1,3]dioxolo[4,5-h][1]benzoxepine-6-carboxylic acid
Structure
SMILES: COC1=CC=C([C@]2(C(=O)O)OC3=CC4=C(OCO4)C(OC)=C3C(=O)[C@H](C(=O)N3CCCC3N=C(O)C(C)C)[C@H]2C2=CC=CC=C2)C=C1
InChI: InChI=1S/C35H36N2O10/c1-19(2)32(39)36-25-11-8-16-37(25)33(40)27-28(20-9-6-5-7-10-20)35(34(41)42,21-12-14-22(43-3)15-13-21)47-23-17-24-30(46-18-45-24)31(44-4)26(23)29(27)38/h5-7,9-10,12-15,17,19,25,27-28H,8,11,16,18H2,1-4H3,(H,36,39)(H,41,42)/t25?,27-,28-,35+/m1/s1
InChIKey: FMHVIGUSSUUWEI-NZCFYVQDSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Aglaia | Meliaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 644.6770000000002
TPSA？: 153.42
MolLogP？: 4.948700000000004
Number of H-Donors: 2
Number of H-Acceptors: 9
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Alternaria citri | Alternaria citri | EC50 | nan | None | 10.1021/jf990509h |
| Alternaria citri | Alternaria citri | EC90 | nan | None | 10.1021/jf990509h |
| Alternaria citri | Alternaria citri | MIC | nan | None | 10.1021/jf990509h |
| Fusarium avenaceum | Fusarium avenaceum | EC50 | nan | None | 10.1021/jf990509h |
| Fusarium avenaceum | Fusarium avenaceum | EC90 | nan | None | 10.1021/jf990509h |
| Fusarium avenaceum | Fusarium avenaceum | MIC | nan | None | 10.1021/jf990509h |
| Pyricularia grisea | Pyricularia grisea | EC50 | 200.0 | ug.mL-1 | 10.1021/jf990509h |
| Pyricularia grisea | Pyricularia grisea | EC90 | 200.0 | ug ml-1 | 10.1021/jf990509h |
| Pyricularia grisea | Pyricularia grisea | MIC | 200.0 | ug.mL-1 | 10.1021/jf990509h |