6-[3-[(5-Carboxy-4-methyl-7,8-dihydronaphthalen-2-yl)oxy]but-2-en-2-yloxy]-8-methyl-3,4-dihydronaphthalene-1-carboxylic acid

Details

• Internal ID: 4bbc66eb-22e9-4c66-ba63-e40ad5249757
• Taxonomy: Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives > Naphthalenecarboxylic acids
• IUPAC Name: 6-[3-[(5-carboxy-4-methyl-7,8-dihydronaphthalen-2-yl)oxy]but-2-en-2-yloxy]-8-methyl-3,4-dihydronaphthalene-1-carboxylic acid
• InChI: InChI=1S/C28H28O6/c1-15-11-21(13-19-7-5-9-23(25(15)19)27(29)30)33-17(3)18(4)34-22-12-16(2)26-20(14-22)8-6-10-24(26)28(31)32/h9-14H,5-8H2,1-4H3,(H,29,30)(H,31,32)
• InChI Key: NWOXGKYWAHKTTL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₂₈O₆
• Molecular Weight: 460.50 g/mol
• Exact Mass: 460.18858861 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.84
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9672	96.72%
Caco-2	-	0.5606	56.06%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8377	83.77%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.9574	95.74%
OATP1B3 inhibitior	+	0.8493	84.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8762	87.62%
P-glycoprotein inhibitior	+	0.8438	84.38%
P-glycoprotein substrate	-	0.9466	94.66%
CYP3A4 substrate	-	0.5591	55.91%
CYP2C9 substrate	-	0.7690	76.90%
CYP2D6 substrate	-	0.8965	89.65%
CYP3A4 inhibition	-	0.8573	85.73%
CYP2C9 inhibition	+	0.6347	63.47%
CYP2C19 inhibition	+	0.5220	52.20%
CYP2D6 inhibition	-	0.7453	74.53%
CYP1A2 inhibition	+	0.8020	80.20%
CYP2C8 inhibition	-	0.8257	82.57%
CYP inhibitory promiscuity	+	0.5270	52.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9286	92.86%
Carcinogenicity (trinary)	Non-required	0.5074	50.74%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.7359	73.59%
Skin irritation	-	0.7561	75.61%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8409	84.09%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5465	54.65%
skin sensitisation	-	0.7270	72.70%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.6397	63.97%
Acute Oral Toxicity (c)	III	0.6141	61.41%
Estrogen receptor binding	+	0.8987	89.87%
Androgen receptor binding	+	0.6358	63.58%
Thyroid receptor binding	+	0.6643	66.43%
Glucocorticoid receptor binding	+	0.8273	82.73%
Aromatase binding	+	0.6723	67.23%
PPAR gamma	+	0.7460	74.60%
Honey bee toxicity	-	0.8394	83.94%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.75%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.58%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.66%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.83%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.87%	97.21%
CHEMBL2581	P07339	Cathepsin D	86.83%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.88%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.10%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL3238	P23786	Carnitine palmitoyltransferase 2	80.88%	94.05%
CHEMBL2056	P21728	Dopamine D1 receptor	80.59%	91.00%

Plants that contains it

• Ligularia atroviolacea

Cross-Links

• PubChem: 162877658
• LOTUS: LTS0157542
• wikiData: Q105186739