[(E)-1-[4-(2-benzamidoethyl)phenoxy]-6,7-dihydroxy-3,7-dimethyloct-2-en-4-yl] acetate

Details

• Internal ID: a98bf7a4-e24b-463e-939a-f0bac86cc2c1
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: [(E)-1-[4-(2-benzamidoethyl)phenoxy]-6,7-dihydroxy-3,7-dimethyloct-2-en-4-yl] acetate
• InChI: InChI=1S/C27H35NO6/c1-19(24(34-20(2)29)18-25(30)27(3,4)32)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: JUYRJOFZJVQKKJ-XDJHFCHBSA-N
• Popularity: 3 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	+	0.9812	98.12%
Caco-2	-	0.7132	71.32%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8219	82.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9002	90.02%
OATP1B3 inhibitior	+	0.9265	92.65%
MATE1 inhibitior	-	0.8854	88.54%
OCT2 inhibitior	-	0.7276	72.76%
BSEP inhibitior	+	0.9732	97.32%
P-glycoprotein inhibitior	+	0.8530	85.30%
P-glycoprotein substrate	+	0.7311	73.11%
CYP3A4 substrate	+	0.6653	66.53%
CYP2C9 substrate	-	0.8003	80.03%
CYP2D6 substrate	-	0.8302	83.02%
CYP3A4 inhibition	-	0.7604	76.04%
CYP2C9 inhibition	-	0.7722	77.22%
CYP2C19 inhibition	-	0.8780	87.80%
CYP2D6 inhibition	-	0.8359	83.59%
CYP1A2 inhibition	-	0.8530	85.30%
CYP2C8 inhibition	+	0.8033	80.33%
CYP inhibitory promiscuity	-	0.8547	85.47%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6155	61.55%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9582	95.82%
Skin irritation	-	0.7875	78.75%
Skin corrosion	-	0.9447	94.47%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8527	85.27%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7892	78.92%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8155	81.55%
Acute Oral Toxicity (c)	III	0.6796	67.96%
Estrogen receptor binding	+	0.7271	72.71%
Androgen receptor binding	+	0.7065	70.65%
Thyroid receptor binding	+	0.6059	60.59%
Glucocorticoid receptor binding	+	0.7032	70.32%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7932	79.32%
Honey bee toxicity	-	0.7867	78.67%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9505	95.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.43%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	97.74%	87.67%
CHEMBL2039	P27338	Monoamine oxidase B	97.54%	92.51%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.16%	99.17%
CHEMBL2535	P11166	Glucose transporter	93.24%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	93.02%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.55%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.53%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.26%	97.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.51%	94.62%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.32%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.37%	96.09%
CHEMBL240	Q12809	HERG	90.07%	89.76%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.01%	89.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.36%	86.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.78%	96.67%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.61%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.96%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	86.82%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.80%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.10%	93.81%
CHEMBL4208	P20618	Proteasome component C5	85.91%	90.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	85.24%	94.97%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.74%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.61%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.47%	96.00%

Plants that contains it

• Swinglea glutinosa

Cross-Links

• PubChem: 132501016
• LOTUS: LTS0013732
• wikiData: Q105135526