1-[1-(2,3-Dimethoxyphenyl)pentadecan-8-yl]-2,3-dimethoxy-4-pentadecylbenzene

Details

• Internal ID: dc7253fd-255d-4c2e-8f8f-24e27a665d53
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 1-[1-(2,3-dimethoxyphenyl)pentadecan-8-yl]-2,3-dimethoxy-4-pentadecylbenzene
• SMILES (Canonical): CCCCCCCCCCCCCCCC1=C(C(=C(C=C1)C(CCCCCCC)CCCCCCCC2=C(C(=CC=C2)OC)OC)OC)OC
• SMILES (Isomeric): CCCCCCCCCCCCCCCC1=C(C(=C(C=C1)C(CCCCCCC)CCCCCCCC2=C(C(=CC=C2)OC)OC)OC)OC
• InChI: InChI=1S/C46H78O4/c1-7-9-11-13-14-15-16-17-18-19-20-23-29-34-41-37-38-42(46(50-6)45(41)49-5)39(31-26-22-12-10-8-2)32-27-24-21-25-28-33-40-35-30-36-43(47-3)44(40)48-4/h30,35-39H,7-29,31-34H2,1-6H3
• InChI Key: PDXQQXCAFMGVPI-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	-	0.7552	75.52%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8233	82.33%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9461	94.61%
OATP1B3 inhibitior	+	0.9322	93.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9732	97.32%
P-glycoprotein inhibitior	+	0.8163	81.63%
P-glycoprotein substrate	+	0.5975	59.75%
CYP3A4 substrate	+	0.5875	58.75%
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	+	0.6483	64.83%
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	-	0.8830	88.30%
Skin irritation	-	0.8210	82.10%
Skin corrosion	-	0.8962	89.62%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8195	81.95%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5026	50.26%
skin sensitisation	-	0.8978	89.78%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.5270	52.70%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5205	52.05%
Acute Oral Toxicity (c)	III	0.6471	64.71%
Estrogen receptor binding	+	0.7395	73.95%
Androgen receptor binding	+	0.7705	77.05%
Thyroid receptor binding	-	0.5612	56.12%
Glucocorticoid receptor binding	+	0.6190	61.90%
Aromatase binding	-	0.5480	54.80%
PPAR gamma	+	0.5583	55.83%
Honey bee toxicity	-	0.9166	91.66%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8384	83.84%
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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	98.40%	92.08%
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	96.49%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.24%	96.09%
CHEMBL240	Q12809	HERG	96.01%	89.76%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.81%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.42%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.33%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.49%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	91.29%	94.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.79%	93.99%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.78%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.02%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.18%	98.75%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.34%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	86.92%	90.20%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.87%	89.62%
CHEMBL3891	P07384	Calpain 1	86.63%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.06%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.81%	91.81%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.50%	92.62%
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	84.01%	95.39%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	83.65%	89.32%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.68%	82.38%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.24%	92.86%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.37%	96.25%

Plants that contains it

• Toxicodendron vernicifluum

Cross-Links

• PubChem: 162990918
• LOTUS: LTS0195861
• wikiData: Q105206815