Nodulisporic Acid
AlkaPlorer ID: AK053234
Synonym: None
IUPAC Name: (2E,4E)-5-[(10S,17S,18S,21S,22S,23R,26S)-21-hydroxy-7,7,9,9,17,18,22-heptamethyl-8-oxa-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,26.018,23]heptacosa-1(16),2(14),3,5,12-pentaen-22-yl]-2-methylpenta-2,4-dienoic acid
Structure
SMILES: C/C(=C\C=C\[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@H]1CC3=C(NC4=CC5=C(C=C34)C3=CC(C)(C)OC(C)(C)[C@H]3C5)[C@@]12C)C(=O)O
InChI: InChI=1S/C38H49NO4/c1-21(33(41)42)10-9-14-36(6)30-12-11-23-18-26-25-19-24-22(16-28-27(24)20-34(2,3)43-35(28,4)5)17-29(25)39-32(26)38(23,8)37(30,7)15-13-31(36)40/h9-10,14,17,19-20,23,28,30-31,39-40H,11-13,15-16,18H2,1-8H3,(H,41,42)/b14-9+,21-10+/t23-,28-,30-,31-,36-,37-,38+/m0/s1
InChIKey: CQCRWLOGUOKQCD-FOWVSSDISA-N
Reference
Nodulisporic Acids D−F: Structure, Biological Activities, and Biogenetic Relationships
PubChem CID: 11421897
LOTUS: LTS0233538
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Xylariaceae | Xylariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 583.8130000000003
TPSA？: 82.55
MolLogP？: 7.905400000000009
Number of H-Donors: 3
Number of H-Acceptors: 3
RingCount: 7
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Ctenocephalides felis | Ctenocephalides felis | LD90 | 92.6 | uM | 10.1021/np0498455 |
| None | Unchecked | IC50 | 1000.0 | nM | 10.1021/np0498455 |