Nodulisporic Acid A1
AlkaPlorer ID: AK088964
Synonym: None
IUPAC Name: (E)-3-[(3S,4S,7S,9S,11S,12R,15S,26R,27S,31S)-7,27-dihydroxy-3,4,11,23,23,25,25-heptamethyl-30-oxo-31-prop-1-en-2-yl-8,24-dioxa-1-azanonacyclo[16.13.1.02,17.03,15.04,12.07,11.020,28.021,26.029,32]dotriaconta-2(17),18,20(28),21,29(32)-pentaen-9-yl]-2-methylprop-2-enoic acid
Structure
SMILES: C=C(C)[C@H]1C(=O)C2=C3C(=CC4=C2N1C1=C4C[C@@H]2CC[C@@H]4[C@](C)(CC[C@]5(O)O[C@H](/C=C(\C)C(=O)O)C[C@@]45C)[C@@]12C)C1=CC(C)(C)OC(C)(C)[C@H]1[C@@H]3O
InChI: InChI=1S/C43H53NO7/c1-20(2)32-35(46)30-29-24(27-19-38(4,5)51-39(6,7)31(27)34(29)45)17-25-26-16-22-11-12-28-40(8,42(22,10)36(26)44(32)33(25)30)13-14-43(49)41(28,9)18-23(50-43)15-21(3)37(47)48/h15,17,19,22-23,28,31-32,34,45,49H,1,11-14,16,18H2,2-10H3,(H,47,48)/b21-15+/t22-,23+,28+,31+,32-,34+,40-,41-,42+,43-/m0/s1
InChIKey: ISIUAWYGRFWXQR-DKNYIOSXSA-N
Reference
Isolation and structure of nodulisporic acid A1 and A2, novel insecticides from a Nodulisporium sp.
PubChem CID: 10723360
LOTUS: LTS0187709
SuperNatural Ⅲ: SN0154056-02
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Xylariaceae | Xylariales | Sordariomycetes | Ascomycota | Fungi | Eukaryota |
Properties Information
Molecule Weight: 695.8970000000002
TPSA？: 118.22
MolLogP？: 7.74360000000001
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 9
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Aedes aegypti | Aedes aegypti | LD90 | 200.0 | ng/ml | 10.1021/np020339u |
| Ctenocephalides felis | Ctenocephalides felis | LD90 | 5.0 | ug ml-1 | 10.1021/np020339u |
| Ctenocephalides felis | Ctenocephalides felis | LD90 | 7.3 | uM | 10.1021/np0498455 |
| Lucilia sericata | Lucilia sericata | LD90 | 300.0 | ng/ml | 10.1021/np020339u |
| None | ADMET | LD90 | 5.0 | p.p.m. | 10.1016/s0960-894x(02)00621-2 |
| None | Unchecked | IC50 | 10.5 | nM | 10.1021/np0498455 |