3,4,6-Trihydroxy-10-nitro-1-phenanthrenecarboxylic acid; 3,4-Methylene ether
AlkaPlorer ID: AK316587
Synonym: 10-Hydroxy-6-nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 6-Hydroxy-3,4-methylenedioxy-10-nitro-1-phenanthrenecarboxylic acid, Aristolochic acid C, Aristolochic acid IIIa
IUPAC Name: 10-hydroxy-6-nitronaphtho[2,1-g][1,3]benzodioxole-5-carboxylic acid
Structure
SMILES: O=C(O)C1=CC2=C(OCO2)C2=C3C=C(O)C=CC3=CC([N+](=O)[O-])=C12
InChI: InChI=1S/C16H9NO7/c18-8-2-1-7-3-11(17(21)22)13-10(16(19)20)5-12-15(24-6-23-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,19,20)
InChIKey: NBFGYDJKTHENDP-UHFFFAOYSA-N
Reference
Diterpene esters of aristolochic acids from Aristolochia pubescens
PubChem CID: 165274
CAS: 4849-90-5
LOTUS: LTS0091047
SuperNatural Ⅲ: SN0240787
NPASS: NPC171882
Source
Properties Information
Molecule Weight: 327.2480000000001
TPSA？: 119.13000000000002
MolLogP？: 3.0337000000000005
Number of H-Donors: 2
Number of H-Acceptors: 6
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 | 30000.0 | nM | 10.1016/j.bmcl.2010.01.007 |
| None | NON-PROTEIN TARGET | IC50 | 10.0 | ug.mL-1 | 10.1016/j.bmcl.2011.01.067 |