[(E)-8-[4-(2-benzamidoethyl)phenoxy]-2,5-dihydroxy-2,6-dimethyloct-6-en-3-yl] acetate

Details

• Internal ID: 83b84f54-63a1-433a-8bc3-edb7f3406a49
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: [(E)-8-[4-(2-benzamidoethyl)phenoxy]-2,5-dihydroxy-2,6-dimethyloct-6-en-3-yl] acetate
• InChI: InChI=1S/C27H35NO6/c1-19(24(30)18-25(27(3,4)32)34-20(2)29)15-17-33-23-12-10-21(11-13-23)14-16-28-26(31)22-8-6-5-7-9-22/h5-13,15,24-25,30,32H,14,16-18H2,1-4H3,(H,28,31)/b19-15+
• InChI Key: QLDSJOZIZGDKNT-XDJHFCHBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₅NO₆
• Molecular Weight: 469.60 g/mol
• Exact Mass: 469.24643784 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	-	0.8104	81.04%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8061	80.61%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9106	91.06%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	0.8654	86.54%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	+	0.9672	96.72%
P-glycoprotein inhibitior	+	0.7957	79.57%
P-glycoprotein substrate	+	0.7384	73.84%
CYP3A4 substrate	+	0.6568	65.68%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8245	82.45%
CYP3A4 inhibition	-	0.7915	79.15%
CYP2C9 inhibition	-	0.7161	71.61%
CYP2C19 inhibition	-	0.8128	81.28%
CYP2D6 inhibition	-	0.7725	77.25%
CYP1A2 inhibition	-	0.8231	82.31%
CYP2C8 inhibition	+	0.8204	82.04%
CYP inhibitory promiscuity	-	0.6485	64.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8428	84.28%
Carcinogenicity (trinary)	Non-required	0.6098	60.98%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9485	94.85%
Skin irritation	-	0.7726	77.26%
Skin corrosion	-	0.9465	94.65%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7789	77.89%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.7941	79.41%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6589	65.89%
Acute Oral Toxicity (c)	III	0.6723	67.23%
Estrogen receptor binding	+	0.6975	69.75%
Androgen receptor binding	+	0.6698	66.98%
Thyroid receptor binding	+	0.5476	54.76%
Glucocorticoid receptor binding	+	0.7372	73.72%
Aromatase binding	-	0.4825	48.25%
PPAR gamma	+	0.7387	73.87%
Honey bee toxicity	-	0.7799	77.99%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9523	95.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	99.03%	92.51%
CHEMBL2581	P07339	Cathepsin D	98.53%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	98.18%	87.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.08%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.76%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.51%	89.34%
CHEMBL240	Q12809	HERG	93.94%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.67%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.06%	91.11%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	92.13%	89.33%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.18%	81.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.15%	96.09%
CHEMBL2535	P11166	Glucose transporter	91.14%	98.75%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	91.01%	96.67%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.35%	97.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.22%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.13%	94.62%
CHEMBL4208	P20618	Proteasome component C5	89.85%	90.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.72%	85.31%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.09%	100.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.83%	93.81%
CHEMBL221	P23219	Cyclooxygenase-1	85.94%	90.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.92%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.36%	95.56%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.68%	94.97%
CHEMBL5028	O14672	ADAM10	81.43%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.38%	96.00%

Plants that contains it

• Swinglea glutinosa

Cross-Links

• PubChem: 132501017
• LOTUS: LTS0124168
• wikiData: Q105223502