[2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] hexadecanoate

Details

• Internal ID: 595ca6c1-40be-4782-bd65-d121da6d0f09
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin E compounds
• IUPAC Name: [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] hexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(=O)OC1=C(C2=C(C(=C1C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(=O)OC1=C(C2=C(C(=C1C)C)OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C
• InChI: InChI=1S/C45H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-31-42(46)47-43-38(6)39(7)44-41(40(43)8)32-34-45(9,48-44)33-25-30-37(5)29-24-28-36(4)27-23-26-35(2)3/h35-37H,10-34H2,1-9H3
• InChI Key: GEDVGZULFCXUQL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₈₀O₃
• Molecular Weight: 669.10 g/mol
• Exact Mass: 668.61074641 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 18.10
• Atomic LogP (AlogP): 14.52
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	-	0.7691	76.91%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7170	71.70%
OATP2B1 inhibitior	-	0.5715	57.15%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9713	97.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9421	94.21%
P-glycoprotein inhibitior	+	0.6884	68.84%
P-glycoprotein substrate	-	0.5529	55.29%
CYP3A4 substrate	+	0.6447	64.47%
CYP2C9 substrate	-	0.7816	78.16%
CYP2D6 substrate	-	0.7502	75.02%
CYP3A4 inhibition	-	0.8290	82.90%
CYP2C9 inhibition	-	0.6196	61.96%
CYP2C19 inhibition	+	0.5421	54.21%
CYP2D6 inhibition	-	0.9060	90.60%
CYP1A2 inhibition	-	0.7476	74.76%
CYP2C8 inhibition	+	0.4867	48.67%
CYP inhibitory promiscuity	-	0.7115	71.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7130	71.30%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8027	80.27%
Skin irritation	-	0.8126	81.26%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4150	41.50%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5277	52.77%
skin sensitisation	-	0.8026	80.26%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8463	84.63%
Acute Oral Toxicity (c)	IV	0.5629	56.29%
Estrogen receptor binding	+	0.8397	83.97%
Androgen receptor binding	+	0.8192	81.92%
Thyroid receptor binding	-	0.5660	56.60%
Glucocorticoid receptor binding	+	0.6005	60.05%
Aromatase binding	+	0.6221	62.21%
PPAR gamma	-	0.6384	63.84%
Honey bee toxicity	-	0.8979	89.79%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7193	71.93%
Fish aquatic toxicity	+	0.9962	99.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	95.77%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.86%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.66%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.27%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.95%	93.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.37%	89.05%
CHEMBL299	P17252	Protein kinase C alpha	91.21%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	90.58%	97.79%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.07%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.95%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.87%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.20%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.08%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	87.57%	93.31%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.41%	93.81%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.23%	90.71%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.18%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.07%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	84.56%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.45%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.32%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.82%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.34%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.67%	96.77%

Plants that contains it

• Platanus orientalis

Cross-Links

• PubChem: 13691242
• LOTUS: LTS0276030
• wikiData: Q64583433