Aristololactam IIIa

Details

• Internal ID: fd32c401-d2ae-4121-8113-2875aef7d5d9
• Taxonomy: Alkaloids and derivatives > Aristolactams
• IUPAC Name: 16-hydroxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1(18),2(6),7,11(19),12,14,16-heptaen-9-one
• SMILES (Canonical): C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O
• SMILES (Isomeric): C1OC2=C(O1)C3=C4C=C(C=CC4=CC5=C3C(=C2)C(=O)N5)O
• InChI: InChI=1S/C16H9NO4/c18-8-2-1-7-3-11-13-10(16(19)17-11)5-12-15(21-6-20-12)14(13)9(7)4-8/h1-5,18H,6H2,(H,17,19)
• InChI Key: XCYLMCOZDQCDRH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₉NO₄
• Molecular Weight: 279.25 g/mol
• Exact Mass: 279.05315777 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 2.80

Synonyms

• CHEMBL607579
• BDBM50306877
• HY-N11564
• CS-0649606
• 10-Hydroxy-6H-benzo[f][1,3]dioxolo[4'',5'':4,5]benzo[1,2,3-cd]indol-5-one

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL301	P24941	Cyclin-dependent kinase 2	2150 nM	IC50	PMID: 20097066

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.27%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.41%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.87%	96.77%
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	91.36%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.42%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.23%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.99%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.42%	94.73%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.95%	83.10%
CHEMBL1951	P21397	Monoamine oxidase A	84.81%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.58%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.47%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.45%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.27%	93.40%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.19%	92.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.05%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.03%	90.71%
CHEMBL4208	P20618	Proteasome component C5	80.75%	90.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.38%	85.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.36%	86.33%

Plants that contains it

• Aristolochia contorta
• Aristolochia debilis
• Aristolochia kaempferi

Cross-Links

• PubChem: 5319620
• NPASS: NPC112676
• ChEMBL: CHEMBL607579
• LOTUS: LTS0192481
• wikiData: Q105325548