Acidissiminol; 6',7'-Dihydro, 6'ξ-hexadecanoyloxy, 7'-hydroxy
AlkaPlorer ID: AK283108
Synonym: Atalantum E
IUPAC Name: [(E)-8-[4-(2-benzamidoethyl)phenoxy]-2,5-dihydroxy-2,6-dimethyloct-6-en-3-yl] hexadecanoate
Structure
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CC(O)/C(C)=C/COC1=CC=C(CCN=C(O)C2=CC=CC=C2)C=C1)C(C)(C)O
InChI: InChI=1S/C41H63NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-39(44)48-38(41(3,4)46)32-37(43)33(2)29-31-47-36-26-24-34(25-27-36)28-30-42-40(45)35-21-18-17-19-22-35/h17-19,21-22,24-27,29,37-38,43,46H,5-16,20,23,28,30-32H2,1-4H3,(H,42,45)/b33-29+
InChIKey: NNZOZNLZAMFVRF-XPXRSFDGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Atalantia monophylla | Atalantia | Rutaceae | Sapindales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 665.9560000000002
TPSA？: 108.58
MolLogP？: 9.474
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | IC50 | 1970.0 | nM | 10.1021/acs.jnatprod.6b00908 |
| None | Unchecked | IC50 | 8440.0 | nM | 10.1021/acs.jnatprod.6b00908 |
| None | Unchecked | IC50 | 23470.0 | nM | 10.1021/acs.jnatprod.6b00908 |
| None | Unchecked | Ratio IC50 | 4.7 | None | 10.1021/acs.jnatprod.6b00908 |