Neuroprotectin A
AlkaPlorer ID: AK003341
Synonym: None
IUPAC Name: (2R)-2-[[[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-14,18,21,24,37-pentahydroxy-28-methyl-27-oxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,13,18,21,24,31,34-tridecaen-29-yl]-hydroxymethylidene]amino]-2-(4-hydroxyphenyl)acetic acid
Structure
SMILES: CN1C(=O)[C@@H](C2=CC(Cl)=C(O)C(Cl)=C2)N=C(O)[C@@H]2N=C(O)[C@@H](C3=CC(Cl)=C(O)C(Cl)=C3)N=C(O)[C@H](NC(=O)C(=O)C3=CC(Cl)=C(O)C(Cl)=C3)CC3C(O)=NC4=CC(=CC=C43)C3=CC2=CC(=C3O)OC2=CC=C(C=C2)C[C@H]1C(O)=N[C@@H](C(=O)O)C1=CC=C(O)C=C1
InChI: InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34?,42-,43+,45-,46-,47-,48-/m1/s1
InChIKey: ZFUGTFLRENMBAG-HYTWXIRXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 1344.782
TPSA？: 377.11000000000007
MolLogP？: 12.609599999999986
Number of H-Donors: 12
Number of H-Acceptors: 15
RingCount: 12
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | Virucidal | nan | None | 10.1021/np000632z |
| Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 integrase | IC50 | 800.0 | nM | 10.1021/np000632z |
| Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 integrase | IC50 | 12500.0 | nM | 10.1021/np000632z |
| Staphylococcus aureus | Enoyl-[acyl-carrier-protein] reductase (FabI) | IC50 | 600.0 | nM | 10.1016/j.ejmech.2020.112757 |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 4.0 | ug.mL-1 | 10.1016/j.ejmech.2020.112757 |