5-[15-(2,3-Dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene

Details

• Internal ID: ef6ff036-2f45-4923-9efa-0a53c22e5ef3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 5-[15-(2,3-dimethoxyphenyl)pentadecan-2-yl]-1,2-dimethoxy-3-pentadecylbenzene
• SMILES (Canonical): CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)C(C)CCCCCCCCCCCCCC2=C(C(=CC=C2)OC)OC)OC)OC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC1=C(C(=CC(=C1)C(C)CCCCCCCCCCCCCC2=C(C(=CC=C2)OC)OC)OC)OC
• InChI: InChI=1S/C46H78O4/c1-7-8-9-10-11-12-13-14-17-21-24-27-30-34-41-37-42(38-44(48-4)46(41)50-6)39(2)32-28-25-22-19-16-15-18-20-23-26-29-33-40-35-31-36-43(47-3)45(40)49-5/h31,35-39H,7-30,32-34H2,1-6H3
• InChI Key: CTDDYVIJIJHKEJ-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	-	0.7619	76.19%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8233	82.33%
OATP2B1 inhibitior	-	0.5729	57.29%
OATP1B1 inhibitior	+	0.9296	92.96%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9041	90.41%
P-glycoprotein inhibitior	+	0.8021	80.21%
P-glycoprotein substrate	+	0.6141	61.41%
CYP3A4 substrate	+	0.5642	56.42%
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	+	0.5258	52.58%
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	-	0.8753	87.53%
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	+	0.7790	77.90%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5834	58.34%
skin sensitisation	-	0.8978	89.78%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5270	52.70%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.6574	65.74%
Acute Oral Toxicity (c)	III	0.6471	64.71%
Estrogen receptor binding	+	0.7621	76.21%
Androgen receptor binding	+	0.7254	72.54%
Thyroid receptor binding	-	0.5198	51.98%
Glucocorticoid receptor binding	+	0.6399	63.99%
Aromatase binding	+	0.5477	54.77%
PPAR gamma	+	0.5517	55.17%
Honey bee toxicity	-	0.9377	93.77%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7550	75.50%
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
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	97.57%	93.31%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.13%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.87%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.97%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.84%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.08%	99.17%
CHEMBL2535	P11166	Glucose transporter	92.74%	98.75%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.32%	93.56%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	92.19%	94.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.14%	91.11%
CHEMBL240	Q12809	HERG	92.02%	89.76%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	88.70%	97.23%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.69%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	88.63%	90.20%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	87.34%	95.39%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.88%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.07%	92.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.88%	99.18%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.84%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	83.72%	94.73%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.88%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.50%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.93%	97.25%
CHEMBL3891	P07384	Calpain 1	81.46%	93.04%

Plants that contains it

• Toxicodendron vernicifluum

Cross-Links

• PubChem: 163048092
• LOTUS: LTS0213723
• wikiData: Q104969730