None
AlkaPlorer ID: AK322939
Synonym: None
IUPAC Name: None
Structure
SMILES: COC1=C(C(C)C)C(=O)C2=C(O)C=C3C(=C2C1=O)C=C/C(=N\O)C3(C)C
InChI: InChI=1S/C20H21NO5/c1-9(2)14-17(23)16-12(22)8-11-10(15(16)18(24)19(14)26-5)6-7-13(21-25)20(11,3)4/h6-9,22,25H,1-5H3/b21-13+
InChIKey: VAZRQQVHTFMATO-FYJGNVAPSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Agastache rugosa | Agastache | Lamiaceae | Lamiales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 355.39000000000004
TPSA？: 96.19
MolLogP？: 3.4623000000000017
Number of H-Donors: 2
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | ED50 | 9.1 | ug ml-1 | 10.1021/np50125a011 |
| Homo sapiens | HCT-15 | ED50 | 7.0 | ug ml-1 | 10.1021/np50125a011 |
| Homo sapiens | SK-MEL-2 | ED50 | 11.8 | ug ml-1 | 10.1021/np50125a011 |
| Homo sapiens | SK-OV-3 | ED50 | 18.7 | ug ml-1 | 10.1021/np50125a011 |
| Homo sapiens | XF498 | ED50 | 8.5 | ug ml-1 | 10.1021/np50125a011 |