3,4,6,8-Tetrahydroxy-10-nitro-1-phenanthrenecarboxylic acid; 3,4-Methylene, 8-Me ether
AlkaPlorer ID: AK315589
Synonym: 10-Hydroxy-8-methoxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 6-Hydroxy-8-methoxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid, Aristolochic acid D, Aristolochic acid IVa
IUPAC Name: 10-hydroxy-8-methoxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Structure
SMILES: COC1=CC(O)=CC2=C1C=C([N+](=O)[O-])C1=C2C2=C(C=C1C(=O)O)OCO2
InChI: InChI=1S/C17H11NO8/c1-24-12-3-7(19)2-9-8(12)4-11(18(22)23)14-10(17(20)21)5-13-16(15(9)14)26-6-25-13/h2-5,19H,6H2,1H3,(H,20,21)
InChIKey: PADIFGYTAXNCRK-UHFFFAOYSA-N
Reference
Constituents of the Roots and Stems of <i>Aristolochia </i><i>m</i><i>ollissima</i>
PubChem CID: 161218
CAS: 17413-38-6
LOTUS: LTS0038957
NPASS: NPC240684
Source
Properties Information
Molecule Weight: 357.2740000000001
TPSA？: 128.36
MolLogP？: 3.042300000000001
Number of H-Donors: 2
Number of H-Acceptors: 7
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Cyclin-dependent kinase 2 | Activity | nan | None | 10.1016/j.bmcl.2010.01.007 |
| Homo sapiens | Cyclin-dependent kinase 2 | IC50 | 25000.0 | nM | 10.1016/j.bmcl.2010.01.007 |
| Homo sapiens | Flap endonuclease 1 | Potency | 56234.1 | nM | None |
| Homo sapiens | Geminin | Potency | 103.2 | nM | None |
| Homo sapiens | Geminin | Potency | 1458.1 | nM | None |
| Homo sapiens | GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 | Potency | 6513.1 | nM | None |
| Homo sapiens | Importin subunit beta-1/Snurportin-1 | Potency | 28183.8 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 32642.7 | nM | None |
| None | NON-PROTEIN TARGET | IC50 | 5.78 | ug.mL-1 | 10.1016/j.bmcl.2011.01.067 |
| None | NON-PROTEIN TARGET | IC50 | 8.49 | ug.mL-1 | 10.1016/j.bmcl.2011.01.067 |