methyl 3-chloro-1,2,9,10-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate

Details

• Internal ID: 8b8e55d6-4fbc-453e-b581-c931c0142d91
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: methyl 3-chloro-1,2,9,10-tetramethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-carboxylate
• InChI: InChI=1S/C22H24ClNO6/c1-26-15-9-11-8-14-17-12(6-7-24(14)22(25)30-5)19(23)21(29-4)20(28-3)18(17)13(11)10-16(15)27-2/h9-10,14H,6-8H2,1-5H3
• InChI Key: RPHCKLTWNKAFON-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄ClNO₆
• Molecular Weight: 433.90 g/mol
• Exact Mass: 433.1292152 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.26
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9605	96.05%
Caco-2	+	0.8867	88.67%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.5109	51.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8962	89.62%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8949	89.49%
P-glycoprotein inhibitior	+	0.6066	60.66%
P-glycoprotein substrate	-	0.5230	52.30%
CYP3A4 substrate	+	0.6773	67.73%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	+	0.4856	48.56%
CYP3A4 inhibition	-	0.8470	84.70%
CYP2C9 inhibition	-	0.7202	72.02%
CYP2C19 inhibition	+	0.6658	66.58%
CYP2D6 inhibition	-	0.7809	78.09%
CYP1A2 inhibition	+	0.6176	61.76%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.6084	60.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8210	82.10%
Carcinogenicity (trinary)	Non-required	0.5642	56.42%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9579	95.79%
Skin irritation	-	0.7997	79.97%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6652	66.52%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8807	88.07%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7363	73.63%
Acute Oral Toxicity (c)	III	0.5868	58.68%
Estrogen receptor binding	+	0.8830	88.30%
Androgen receptor binding	+	0.5954	59.54%
Thyroid receptor binding	+	0.6986	69.86%
Glucocorticoid receptor binding	+	0.8995	89.95%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7387	73.87%
Honey bee toxicity	-	0.8937	89.37%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5218	52.18%
Fish aquatic toxicity	+	0.9847	98.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.98%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	97.83%	95.62%
CHEMBL2535	P11166	Glucose transporter	94.46%	98.75%
CHEMBL2581	P07339	Cathepsin D	93.43%	98.95%
CHEMBL4208	P20618	Proteasome component C5	92.17%	90.00%
CHEMBL2056	P21728	Dopamine D1 receptor	91.72%	91.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.20%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.62%	91.11%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.83%	89.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.21%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	86.09%	91.19%
CHEMBL267	P12931	Tyrosine-protein kinase SRC	86.04%	95.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.73%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.52%	99.17%
CHEMBL261	P00915	Carbonic anhydrase I	85.50%	96.76%
CHEMBL5747	Q92793	CREB-binding protein	85.11%	95.12%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.43%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.17%	96.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.68%	91.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.11%	96.00%
CHEMBL5028	O14672	ADAM10	82.90%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.76%	95.89%
CHEMBL3474	P14555	Phospholipase A2 group IIA	82.63%	94.05%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.03%	89.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.75%	93.40%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.57%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.56%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.21%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.19%	97.14%

Plants that contains it

• Annona purpurea

Cross-Links

• PubChem: 23244605
• LOTUS: LTS0144979
• wikiData: Q105242679