Fijiolide A
AlkaPlorer ID: AK057546
Synonym: None
IUPAC Name: N-[(3R,4R,14R,19S)-22,25-dichloro-4-[(2S,3R,4R,5S)-5-(dimethylamino)-3,4-dihydroxy-6,6-dimethyloxan-2-yl]oxy-14,23-dihydroxy-17-oxo-2,16-dioxapentacyclo[18.2.2.19,13.03,10.04,8]pentacosa-1(23),5,7,9,11,13(25),20(24),21-octaen-19-yl]acetamide
Structure
SMILES: CC(O)=N[C@H]1CC(=O)OC[C@H](O)C2=CC=C3C(=C2Cl)C2=CC=C[C@]2(O[C@@H]2OC(C)(C)[C@@H](N(C)C)[C@@H](O)[C@H]2O)[C@@H]3OC2=C(Cl)C=C1C=C2O
InChI: InChI=1S/C34H38Cl2N2O10/c1-15(39)37-21-13-24(42)45-14-23(41)17-8-9-18-25(26(17)36)19-7-6-10-34(19,31(18)46-29-20(35)11-16(21)12-22(29)40)48-32-28(44)27(43)30(38(4)5)33(2,3)47-32/h6-12,21,23,27-28,30-32,40-41,43-44H,13-14H2,1-5H3,(H,37,39)/t21-,23-,27-,28+,30-,31+,32-,34+/m0/s1
InChIKey: UOSXSYLUJCWXEX-POTPYSIGSA-N
Reference
PubChem CID: 46850183
LOTUS: LTS0107708
SuperNatural Ⅲ: SN0376079-01
NPASS: NPC213529
{NPAtlas: NPA005407
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nocardiopsis sp. CNS-653 | Nocardiopsis | Nocardiopsaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
| None | Nocardiopsis | Nocardiopsaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 705.5880000000003
TPSA？: 170.73999999999998
MolLogP？: 4.326000000000006
Number of H-Donors: 5
Number of H-Acceptors: 11
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Mus musculus | NAD(P)H dehydrogenase [quinone] 1 | CD | 1.8 | uM | 10.1021/np100087c |
| Mus musculus | NAD(P)H dehydrogenase [quinone] 1 | Ratio | 3.5 | None | 10.1021/np100087c |
| None | Unchecked | IC50 | 570.0 | nM | 10.1021/np100087c |
| None | Unchecked | Inhibition | 70.3 | % | 10.1021/np100087c |