Phomopsin A
AlkaPlorer ID: AK016216
Synonym: ''
IUPAC Name: (E)-2-[[(E)-2-[[(2S)-1-[(3R,4S,7S,10S,11S)-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]1NC(=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)N/C(C(=O)N/C(=C/C(=O)O)C(=O)O)=C(\C)CC)NC1=O
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-AJSRVUJESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 789.2390000000001
TPSA？: 273.03
MolLogP？: 0.5103000000000046
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 | Tubulin beta-5 chain | Activity | nan | None | 10.1021/jm801064y |
| None | Unchecked | IC50 | 560.0 | nM | 10.1021/jm500530v |
| None | Unchecked | IC50 | 560.0 | nM | 10.1021/jm801064y |