Nodulisporic Acid D1
AlkaPlorer ID: AK031591
Synonym: None
IUPAC Name: (E)-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-methylprop-2-enoic acid
Structure
SMILES: C/C(=C\[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)C(=O)O
InChI: InChI=1S/C38H49NO5/c1-20(32(40)41)13-23-18-36(7)30-10-9-22-16-26-25-17-24-21(14-28-27(24)19-33(2,3)44-34(28,4)5)15-29(25)39-31(26)37(22,8)35(30,6)11-12-38(36,42)43-23/h13,15,17,19,22-23,28,30,39,42H,9-12,14,16,18H2,1-8H3,(H,40,41)/b20-13+/t22-,23+,28-,30+,35-,36-,37+,38-/m0/s1
InChIKey: NEINCGYMLGLOMN-GXZGSLQHSA-N
Reference
Nodulisporic Acids D−F: Structure, Biological Activities, and Biogenetic Relationships
PubChem CID: 11753691
LOTUS: LTS0082977
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Xylariaceae | Xylariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 599.8120000000006
TPSA？: 91.78000000000002
MolLogP？: 7.4658000000000095
Number of H-Donors: 3
Number of H-Acceptors: 4
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 | 10000.0 | nM | 10.1021/np0498455 |