Nodulisporic Acid C
AlkaPlorer ID: AK045503
Synonym: None
IUPAC Name: (2E,4E)-5-[(10R,11S,17S,18S,21S,22S,23R,26S)-11,21-dihydroxy-7,7,9,9,17,18,22-heptamethyl-13-(3-methylbut-2-enyl)-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2,4(12),5,13-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid
Structure
SMILES: CC(C)=CCC1=C2NC3=C(C[C@@H]4CC[C@H]5[C@](C)(/C=C/C=C(\C)C(=O)O)[C@@H](O)CC[C@]5(C)[C@@]34C)C2=CC2=C1[C@@H](O)[C@H]1C2=CC(C)(C)OC1(C)C
InChI: InChI=1S/C43H57NO5/c1-23(2)13-15-26-33-27(30-22-39(4,5)49-40(6,7)34(30)36(33)46)21-28-29-20-25-14-16-31-41(8,18-11-12-24(3)38(47)48)32(45)17-19-42(31,9)43(25,10)37(29)44-35(26)28/h11-13,18,21-22,25,31-32,34,36,44-46H,14-17,19-20H2,1-10H3,(H,47,48)/b18-11+,24-12+/t25-,31-,32-,34+,36+,41-,42-,43+/m0/s1
InChIKey: KYJMIMWHTSJVQB-GQQOVJSASA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nodulisporium sp. | Nodulisporium | Xylariaceae | Xylariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 667.9310000000003
TPSA？: 102.78000000000002
MolLogP？: 8.905000000000005
Number of H-Donors: 4
Number of H-Acceptors: 4
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Ctenocephalides felis | Ctenocephalides felis | LD90 | 15.0 | uM | 10.1021/np0498455 |
| None | Unchecked | IC50 | 5.2 | nM | 10.1021/np0498455 |