Aristoliukine B

Details

• Internal ID: b251b044-4e39-404b-97d7-c64c19fab220
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 11,12-dihydroxy-16-methoxy-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,5,7,9(17),11,13-heptaene-4,15-dione
• SMILES (Canonical): COC1=C2C3=CC(=O)C=CC3=CC4=C2C(=CC1=O)C(=C(N4)O)O
• SMILES (Isomeric): COC1=C2C3=CC(=O)C=CC3=CC4=C2C(=CC1=O)C(=C(N4)O)O
• InChI: InChI=1S/C17H11NO5/c1-23-16-12(20)6-10-13-11(18-17(22)15(10)21)4-7-2-3-8(19)5-9(7)14(13)16/h2-6,18,21-22H,1H3
• InChI Key: DWCOPLKWBIXLBN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₁NO₅
• Molecular Weight: 309.27 g/mol
• Exact Mass: 309.06372245 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: -0.40

Synonyms

• AKOS040735326
• 217310-32-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.84%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.67%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.36%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	95.24%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.05%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	90.82%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.95%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.89%	85.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.86%	93.99%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	86.95%	93.31%
CHEMBL2535	P11166	Glucose transporter	85.84%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.83%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.49%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.47%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.38%	99.15%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.95%	92.68%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.23%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	80.25%	95.64%

Plants that contains it

• Aristolochia kaempferi
• Aristolochia mollissima

Cross-Links

• PubChem: 135426385
• LOTUS: LTS0258879
• wikiData: Q104990477