None
AlkaPlorer ID: AK323319
Synonym: None
IUPAC Name: (E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10R,11R)-14-chloro-3-ethyl-11,15-dihydroxy-3-methyl-10-(methylamino)-6,9-dioxo-7-prop-1-en-2-yl-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-4-carbonyl]-2,5-dihydropyrrole-2-carbonyl]amino]-3-methylpent-2-enoyl]amino]but-2-enedioic acid
Structure
SMILES: C=C(C)[C@@H]1N=C(O)[C@H](NC)[C@H](O)C2=CC(=C(O)C(Cl)=C2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(O)=NC(/C(O)=N\C(=C\C(=O)O)C(=O)O)=C(\C)CC)N=C1O
InChI: InChI=1S/C36H45ClN6O12/c1-8-17(5)25(32(50)39-20(35(53)54)15-23(44)45)41-30(48)21-11-10-12-43(21)34(52)29-36(6,9-2)55-22-14-18(13-19(37)28(22)47)27(46)26(38-7)33(51)40-24(16(3)4)31(49)42-29/h10-11,13-15,21,24,26-27,29,38,46-47H,3,8-9,12H2,1-2,4-7H3,(H,39,50)(H,40,51)(H,41,48)(H,42,49)(H,44,45)(H,53,54)/b20-15+,25-17+/t21-,24-,26+,27+,29+,36+/m0/s1
InChIKey: FAFRRYBYQKPKSY-BFFGXNOCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Diaporthe toxica | Diaporthe | Diaporthaceae | Diaporthales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 789.2390000000001
TPSA？: 286.99
MolLogP？: 3.871500000000001
Number of H-Donors: 9
Number of H-Acceptors: 11
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HepG2 | Activity | 0.5 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 1.1 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 1.6 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 4.3 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 9.0 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 17.0 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 48.0 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 57.0 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 83.0 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 99.0 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 105.0 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | 106.0 | % | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | Activity | nan | None | 10.1021/acs.jnatprod.6b00662 |
| Homo sapiens | HepG2 | IC50 | 8100.0 | nM | 10.1021/acs.jnatprod.6b00662 |