2-[(6aS,7R,10aS)-7-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-2-yl]-N,N-dimethylethanamine

Details

• Internal ID: 3b13021a-82ea-4b60-b78e-4ca7648c6311
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 2-[(6aS,7R,10aS)-7-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-2-yl]-N,N-dimethylethanamine
• InChI: InChI=1S/C31H44N2O2/c1-21-17-26(24-19-22(13-15-32(4)5)9-11-28(24)34-8)30-27(18-21)25-20-23(14-16-33(6)7)10-12-29(25)35-31(30,2)3/h9-12,17,19-20,26-27,30H,13-16,18H2,1-8H3/t26-,27+,30+/m0/s1
• InChI Key: SMSFURTXXZGYFA-PVTPYKNESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄N₂O₂
• Molecular Weight: 476.70 g/mol
• Exact Mass: 476.34027865 g/mol
• Topological Polar Surface Area (TPSA): 24.90 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.91
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9741	97.41%
Caco-2	+	0.5205	52.05%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7268	72.68%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.8407	84.07%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.9878	98.78%
P-glycoprotein inhibitior	+	0.9217	92.17%
P-glycoprotein substrate	+	0.6547	65.47%
CYP3A4 substrate	+	0.7236	72.36%
CYP2C9 substrate	-	0.6120	61.20%
CYP2D6 substrate	+	0.7796	77.96%
CYP3A4 inhibition	+	0.5177	51.77%
CYP2C9 inhibition	-	0.6693	66.93%
CYP2C19 inhibition	-	0.8013	80.13%
CYP2D6 inhibition	+	0.5409	54.09%
CYP1A2 inhibition	+	0.5940	59.40%
CYP2C8 inhibition	+	0.7390	73.90%
CYP inhibitory promiscuity	+	0.5284	52.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6246	62.46%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.9498	94.98%
Skin irritation	-	0.7598	75.98%
Skin corrosion	-	0.8873	88.73%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9227	92.27%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	-	0.7341	73.41%
skin sensitisation	-	0.7933	79.33%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8711	87.11%
Acute Oral Toxicity (c)	III	0.5048	50.48%
Estrogen receptor binding	+	0.7480	74.80%
Androgen receptor binding	+	0.7767	77.67%
Thyroid receptor binding	+	0.6300	63.00%
Glucocorticoid receptor binding	+	0.7602	76.02%
Aromatase binding	+	0.6305	63.05%
PPAR gamma	+	0.6695	66.95%
Honey bee toxicity	-	0.6766	67.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9311	93.11%

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	99.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.79%	98.95%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.29%	89.05%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	91.26%	85.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.26%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.56%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.25%	94.45%
CHEMBL261	P00915	Carbonic anhydrase I	88.45%	96.76%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.71%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.00%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.91%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.86%	92.94%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.85%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	84.63%	90.20%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.99%	89.44%
CHEMBL2535	P11166	Glucose transporter	83.09%	98.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.98%	95.17%
CHEMBL4208	P20618	Proteasome component C5	82.84%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.75%	89.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.25%	95.78%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.75%	97.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.04%	97.14%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	80.94%	90.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.84%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.81%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.14%	85.14%

Plants that contains it

• Zanthoxylum melanostictum

Cross-Links

• PubChem: 163103132
• LOTUS: LTS0112344
• wikiData: Q105256144