methyl (1S,12S,13S,14R,15S)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[(2R)-2-(2-methylpropanamido)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.0²,¹⁰.0⁴,⁸]pentadeca-2(10),3,8-triene-15-carboxylate
AlkaPlorer ID: AK138140
Synonym: None
IUPAC Name: methyl (1R,12R,13S,14R,15R)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-15-carboxylate
Structure
SMILES: COC(=O)[C@@H]1[C@@]2(O)C3=C(OC)C4=C(C=C3O[C@]1(C1=CC=C(OC)C=C1)[C@H](C1=CC=CC=C1)[C@H]2C(=O)N1CCCC1N=C(O)C(C)C)OCO4
InChI: InChI=1S/C37H40N2O10/c1-20(2)33(40)38-26-12-9-17-39(26)34(41)29-27(21-10-7-6-8-11-21)37(22-13-15-23(44-3)16-14-22)32(35(42)46-5)36(29,43)28-24(49-37)18-25-30(31(28)45-4)48-19-47-25/h6-8,10-11,13-16,18,20,26-27,29,32,43H,9,12,17,19H2,1-5H3,(H,38,40)/t26?,27-,29+,32-,36-,37-/m1/s1
InChIKey: NIWPPADQQDYTAA-TWRNWBRFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Aglaia edulis | Aglaia | Meliaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 672.731
TPSA？: 145.58
MolLogP？: 4.671800000000004
Number of H-Donors: 2
Number of H-Acceptors: 10
RingCount: 7
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 |