Ebenifoline E I
AlkaPlorer ID: AK040182
Synonym: None
IUPAC Name: [(1S,3R,17S,18R,19R,20S,21S,22R,23R,24R,25S)-21,22,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate
Structure
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1C(C)C(C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(=O)C1=CC=CC=C1)[C@]4(C)O
InChI: InChI=1S/C41H47NO17/c1-19-20(2)35(48)57-32-29(47)33(58-36(49)25-13-10-9-11-14-25)40(18-52-21(3)43)34(56-24(6)46)30(54-22(4)44)27-31(55-23(5)45)41(40,39(32,8)51)59-38(27,7)17-53-37(50)26-15-12-16-42-28(19)26/h9-16,19-20,27,29-34,47,51H,17-18H2,1-8H3/t19?,20?,27-,29+,30-,31-,32+,33+,34-,38+,39+,40+,41+/m1/s1
InChIKey: SACNWJXZRCLNCY-KDVPORLVSA-N
Reference
Insecticidal Sesquiterpene Pyridine Alkaloids from <i>Maytenus </i><i>c</i><i>hiapensis</i>
PubChem CID: 44566645
LOTUS: LTS0136469
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 825.8170000000005
TPSA？: 246.67999999999995
MolLogP？: 1.7566000000000035
Number of H-Donors: 2
Number of H-Acceptors: 18
RingCount: 6
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Cricetulus griseus | CHO | LD50 | 100.0 | ug ml-1 | 10.1021/np030347q |
| Myzus persicae | Myzus persicae | Activity | nan | None | 10.1021/np030347q |
| Spodoptera littoralis | Spodoptera littoralis | Activity | 81.0 | % | 10.1021/np030347q |
| Spodoptera littoralis | Spodoptera littoralis | Activity | 83.0 | % | 10.1021/np030347q |
| Spodoptera littoralis | Spodoptera littoralis | Activity | nan | None | 10.1021/np030347q |
| Spodoptera littoralis | Spodoptera littoralis | EC50 | 0.72 | microg/cm2 | 10.1021/np030347q |
| None | ADMET | LD50 | 78.81 | ug ml-1 | 10.1021/np030347q |