Nodulisporic Acid C1
AlkaPlorer ID: AK045515
Synonym: None
IUPAC Name: (E)-3-[(2S,3S,6S,8S,10S,11R,14S,25R,26S)-6,26-dihydroxy-2,3,10,22,22,24,24-heptamethyl-28-(3-methylbut-2-enyl)-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17,19(27),20,28-pentaen-8-yl]-2-methylprop-2-enoic acid
Structure
SMILES: CC(C)=CCC1=C2NC3=C(C[C@@H]4CC[C@@H]5[C@](C)(CC[C@]6(O)O[C@H](/C=C(\C)C(=O)O)C[C@@]56C)[C@@]34C)C2=CC2=C1[C@@H](O)[C@H]1C2=CC(C)(C)OC1(C)C
InChI: InChI=1S/C43H57NO6/c1-22(2)11-13-26-32-27(30-21-38(4,5)50-39(6,7)33(30)35(32)45)19-28-29-18-24-12-14-31-40(8,42(24,10)36(29)44-34(26)28)15-16-43(48)41(31,9)20-25(49-43)17-23(3)37(46)47/h11,17,19,21,24-25,31,33,35,44-45,48H,12-16,18,20H2,1-10H3,(H,46,47)/b23-17+/t24-,25+,31+,33+,35+,40-,41-,42+,43-/m0/s1
InChIKey: MCGZCRGDIAILMI-RPELRLKOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Xylariaceae | Xylariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 683.9300000000002
TPSA？: 112.01
MolLogP？: 8.465400000000008
Number of H-Donors: 4
Number of H-Acceptors: 5
RingCount: 8
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Ctenocephalides felis | Ctenocephalides felis | LD90 | 146.2 | uM | 10.1021/np0498455 |
| None | Unchecked | IC50 | 52.3 | nM | 10.1021/np0498455 |