5-[1-(2,3-Dimethoxyphenyl)pentadecan-8-yl]-1,2-dimethoxy-3-pentadecylbenzene

Details

• Internal ID: 23587d44-7026-4d1e-adf9-843251f42b44
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 5-[1-(2,3-dimethoxyphenyl)pentadecan-8-yl]-1,2-dimethoxy-3-pentadecylbenzene
• SMILES (Canonical): CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)C(CCCCCCC)CCCCCCCC2=C(C(=CC=C2)OC)OC)OC)OC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)C(CCCCCCC)CCCCCCCC2=C(C(=CC=C2)OC)OC)OC)OC
• InChI: InChI=1S/C46H78O4/c1-7-9-11-13-14-15-16-17-18-19-20-23-29-34-41-37-42(38-44(48-4)46(41)50-6)39(31-26-22-12-10-8-2)32-27-24-21-25-28-33-40-35-30-36-43(47-3)45(40)49-5/h30,35-39H,7-29,31-34H2,1-6H3
• InChI Key: QXOMEPUYYYUUHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₈O₄
• Molecular Weight: 695.10 g/mol
• Exact Mass: 694.59001097 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 18.70
• Atomic LogP (AlogP): 14.38
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	-	0.7363	73.63%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8233	82.33%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9360	93.60%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9449	94.49%
P-glycoprotein inhibitior	+	0.8212	82.12%
P-glycoprotein substrate	+	0.6355	63.55%
CYP3A4 substrate	+	0.5905	59.05%
CYP2C9 substrate	+	0.5890	58.90%
CYP2D6 substrate	+	0.4546	45.46%
CYP3A4 inhibition	-	0.6550	65.50%
CYP2C9 inhibition	-	0.7269	72.69%
CYP2C19 inhibition	+	0.5603	56.03%
CYP2D6 inhibition	-	0.8425	84.25%
CYP1A2 inhibition	+	0.5103	51.03%
CYP2C8 inhibition	+	0.6442	64.42%
CYP inhibitory promiscuity	+	0.6206	62.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7543	75.43%
Carcinogenicity (trinary)	Non-required	0.6250	62.50%
Eye corrosion	-	0.9732	97.32%
Eye irritation	-	0.8861	88.61%
Skin irritation	-	0.8210	82.10%
Skin corrosion	-	0.8962	89.62%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8135	81.35%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5117	51.17%
skin sensitisation	-	0.8978	89.78%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5270	52.70%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6997	69.97%
Acute Oral Toxicity (c)	III	0.6471	64.71%
Estrogen receptor binding	+	0.7368	73.68%
Androgen receptor binding	+	0.7313	73.13%
Thyroid receptor binding	-	0.5649	56.49%
Glucocorticoid receptor binding	+	0.6216	62.16%
Aromatase binding	-	0.5633	56.33%
PPAR gamma	+	0.5712	57.12%
Honey bee toxicity	-	0.9291	92.91%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8137	81.37%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL240	Q12809	HERG	98.70%	89.76%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.71%	92.08%
CHEMBL2581	P07339	Cathepsin D	97.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	96.37%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.29%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.71%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.86%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.83%	95.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.74%	93.99%
CHEMBL2535	P11166	Glucose transporter	91.86%	98.75%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	91.01%	94.03%
CHEMBL1255126	O15151	Protein Mdm4	89.98%	90.20%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.97%	93.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.76%	89.62%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.67%	97.23%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	85.69%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.31%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.20%	92.62%
CHEMBL3891	P07384	Calpain 1	83.02%	93.04%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	81.74%	95.39%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.69%	100.00%

Plants that contains it

• Toxicodendron vernicifluum

Cross-Links

• PubChem: 162965301
• LOTUS: LTS0002327
• wikiData: Q105229771