Acidissiminol; 6',7'-Dihydro, 6'ξ-acetoxy, 7'-hydroxy, 4'-octadecanoyl
AlkaPlorer ID: AK283100
Synonym: Atalantum C
IUPAC Name: [(E)-6-acetyloxy-1-[4-(2-benzamidoethyl)phenoxy]-7-hydroxy-3,7-dimethyloct-2-en-4-yl] octadecanoate
Structure
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CC(OC(C)=O)C(C)(C)O)/C(C)=C/COC1=CC=C(CCN=C(O)C2=CC=CC=C2)C=C1
InChI: InChI=1S/C45H69NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-43(48)53-41(35-42(45(4,5)50)52-37(3)47)36(2)32-34-51-40-29-27-38(28-30-40)31-33-46-44(49)39-24-21-20-22-25-39/h20-22,24-25,27-30,32,41-42,50H,6-19,23,26,31,33-35H2,1-5H3,(H,46,49)/b36-32+
InChIKey: PIIDVLIMRGUKMQ-WIKZRCHHSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Atalantia monophylla | Atalantia | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 736.0470000000001
TPSA？: 114.65
MolLogP？: 10.824999999999994
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 12360.0 | nM | 10.1021/acs.jnatprod.6b00908 |
| None | Unchecked | IC50 | 24020.0 | nM | 10.1021/acs.jnatprod.6b00908 |
| None | Unchecked | IC50 | 29050.0 | nM | 10.1021/acs.jnatprod.6b00908 |