4-[2-(Dimethylamino)ethyl]-2-[6,6,9-trimethyl-2-[2-(methylamino)ethyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]phenol

Details

• Internal ID: ec9092ea-df91-4a7f-b3a4-e878f9315732
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 4-[2-(dimethylamino)ethyl]-2-[6,6,9-trimethyl-2-[2-(methylamino)ethyl]-6a,7,10,10a-tetrahydrobenzo[c]chromen-7-yl]phenol
• InChI: InChI=1S/C29H40N2O2/c1-19-15-24(22-17-21(7-9-26(22)32)12-14-31(5)6)28-25(16-19)23-18-20(11-13-30-4)8-10-27(23)33-29(28,2)3/h7-10,15,17-18,24-25,28,30,32H,11-14,16H2,1-6H3
• InChI Key: XFRSANVUXWMXEL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀N₂O₂
• Molecular Weight: 448.60 g/mol
• Exact Mass: 448.308978523 g/mol
• Topological Polar Surface Area (TPSA): 44.70 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.26
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9721	97.21%
Caco-2	-	0.6097	60.97%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5183	51.83%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8325	83.25%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.9796	97.96%
P-glycoprotein inhibitior	+	0.8501	85.01%
P-glycoprotein substrate	+	0.7172	71.72%
CYP3A4 substrate	+	0.7227	72.27%
CYP2C9 substrate	-	0.6285	62.85%
CYP2D6 substrate	+	0.7405	74.05%
CYP3A4 inhibition	-	0.6111	61.11%
CYP2C9 inhibition	-	0.7660	76.60%
CYP2C19 inhibition	-	0.7947	79.47%
CYP2D6 inhibition	-	0.6322	63.22%
CYP1A2 inhibition	-	0.5351	53.51%
CYP2C8 inhibition	+	0.6594	65.94%
CYP inhibitory promiscuity	-	0.7057	70.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6616	66.16%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9542	95.42%
Skin irritation	-	0.7459	74.59%
Skin corrosion	-	0.8778	87.78%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7769	77.69%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.7500	75.00%
skin sensitisation	-	0.7818	78.18%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.9030	90.30%
Acute Oral Toxicity (c)	III	0.5430	54.30%
Estrogen receptor binding	+	0.6929	69.29%
Androgen receptor binding	+	0.7989	79.89%
Thyroid receptor binding	+	0.6743	67.43%
Glucocorticoid receptor binding	+	0.7751	77.51%
Aromatase binding	+	0.6896	68.96%
PPAR gamma	+	0.7227	72.27%
Honey bee toxicity	-	0.7530	75.30%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8017	80.17%

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	99.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.73%	98.95%
CHEMBL233	P35372	Mu opioid receptor	92.72%	97.93%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	91.37%	85.11%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	91.04%	91.79%
CHEMBL2996	Q05655	Protein kinase C delta	89.45%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.09%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.85%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.20%	95.83%
CHEMBL3401	O75469	Pregnane X receptor	86.86%	94.73%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.77%	96.37%
CHEMBL4208	P20618	Proteasome component C5	86.08%	90.00%
CHEMBL1914	P06276	Butyrylcholinesterase	85.93%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.92%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.20%	90.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.05%	90.93%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.69%	85.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.34%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.70%	96.90%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.06%	93.99%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.91%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.86%	96.38%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.72%	95.34%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.32%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.62%	97.09%
CHEMBL261	P00915	Carbonic anhydrase I	80.53%	96.76%

Plants that contains it

• Zanthoxylum spinosum

Cross-Links

• PubChem: 14635638
• LOTUS: LTS0107306
• wikiData: Q105327227