Methyl 2-[6-(3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl)-6-methyldioxan-3-yl]propanoate

Details

• Internal ID: fc58278f-6474-45ed-aad3-5da3c8de355f
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: methyl 2-[6-(3a,4,7,9b-tetramethyl-2,3,4,5,5a,8,9,9a-octahydrobenzo[g][1]benzofuran-2-yl)-6-methyldioxan-3-yl]propanoate
• InChI: InChI=1S/C25H40O5/c1-15-8-9-19-18(12-15)13-16(2)23(4)14-21(28-25(19,23)6)24(5)11-10-20(29-30-24)17(3)22(26)27-7/h12,16-21H,8-11,13-14H2,1-7H3
• InChI Key: ZUKFYDKHJLXOAT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₀O₅
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.28757437 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.23
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.5174	51.74%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5348	53.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8926	89.26%
OATP1B3 inhibitior	+	0.9208	92.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4682	46.82%
P-glycoprotein inhibitior	+	0.6044	60.44%
P-glycoprotein substrate	-	0.5403	54.03%
CYP3A4 substrate	+	0.7161	71.61%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.6909	69.09%
CYP2C9 inhibition	-	0.8241	82.41%
CYP2C19 inhibition	-	0.7968	79.68%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.6426	64.26%
CYP2C8 inhibition	+	0.6462	64.62%
CYP inhibitory promiscuity	-	0.6193	61.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5589	55.89%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.9084	90.84%
Skin irritation	-	0.6977	69.77%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3690	36.90%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.8340	83.40%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7389	73.89%
Acute Oral Toxicity (c)	II	0.2896	28.96%
Estrogen receptor binding	+	0.8832	88.32%
Androgen receptor binding	+	0.7349	73.49%
Thyroid receptor binding	+	0.7469	74.69%
Glucocorticoid receptor binding	+	0.7254	72.54%
Aromatase binding	+	0.7079	70.79%
PPAR gamma	+	0.7220	72.20%
Honey bee toxicity	-	0.7799	77.99%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9840	98.40%

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	97.52%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.33%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.28%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.70%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.95%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.93%	86.33%
CHEMBL5028	O14672	ADAM10	84.86%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.44%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.69%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.42%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.29%	97.79%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.83%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.82%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73193600
• LOTUS: LTS0254250
• wikiData: Q105383740