Nodulisporic Acid D2
AlkaPlorer ID: AK053257
Synonym: None
IUPAC Name: (2S,3R)-3-hydroxy-3-[(2S,3S,6S,8S,10S,11R,14S,25S)-6-hydroxy-2,3,10,22,22,24,24-heptamethyl-7,23-dioxa-30-azaoctacyclo[14.14.0.02,14.03,11.06,10.017,29.019,27.020,25]triaconta-1(16),17(29),18,20,27-pentaen-8-yl]-2-methylpropanoic acid
Structure
SMILES: C[C@H](C(=O)O)[C@@H](O)[C@@H]1C[C@@]2(C)[C@@H]3CC[C@H]4CC5=C(NC6=CC7=C(C=C56)C5=CC(C)(C)OC(C)(C)[C@H]5C7)[C@]4(C)[C@@]3(C)CC[C@]2(O)O1
InChI: InChI=1S/C38H51NO6/c1-19(32(41)42)30(40)28-18-36(7)29-10-9-21-15-24-23-16-22-20(13-26-25(22)17-33(2,3)45-34(26,4)5)14-27(23)39-31(24)37(21,8)35(29,6)11-12-38(36,43)44-28/h14,16-17,19,21,26,28-30,39-40,43H,9-13,15,18H2,1-8H3,(H,41,42)/t19-,21-,26-,28-,29+,30+,35-,36-,37+,38-/m0/s1
InChIKey: BVXANUMPSJDELO-WOYQAOQOSA-N
Reference
Nodulisporic Acids D−F: Structure, Biological Activities, and Biogenetic Relationships
PubChem CID: 11467686
LOTUS: LTS0061746
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Xylariaceae | Xylariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 617.8270000000001
TPSA？: 112.01
MolLogP？: 6.516500000000008
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 | nan | None | 10.1021/np0498455 |
| None | Unchecked | IC50 | 22.1 | nM | 10.1021/np0498455 |