BE-52211 B

Details

• Internal ID: 7383819d-c5f4-413c-8fc4-14e9d6a47910
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropenes
• IUPAC Name: N-[(2S,6E,8Z)-2-hydroxy-7-methyl-9-(4-methyl-2-prop-2-enylphenyl)deca-6,8-dienyl]acetamide
• InChI: InChI=1S/C23H33NO2/c1-6-9-21-15-18(3)12-13-23(21)19(4)14-17(2)10-7-8-11-22(26)16-24-20(5)25/h6,10,12-15,22,26H,1,7-9,11,16H2,2-5H3,(H,24,25)/b17-10+,19-14-/t22-/m0/s1
• InChI Key: QJKGYXCGORWKGX-MEMUZQJASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₃NO₂
• Molecular Weight: 355.50 g/mol
• Exact Mass: 355.251129295 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

• CHEMBL472427
• N-[(2S,6E,8Z)-2-hydroxy-7-methyl-9-(4-methyl-2-prop-2-enylphenyl)deca-6,8-dienyl]acetamide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	-	0.6008	60.08%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8678	86.78%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8983	89.83%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9454	94.54%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8244	82.44%
P-glycoprotein inhibitior	+	0.6550	65.50%
P-glycoprotein substrate	-	0.5350	53.50%
CYP3A4 substrate	+	0.5533	55.33%
CYP2C9 substrate	+	0.5827	58.27%
CYP2D6 substrate	-	0.8065	80.65%
CYP3A4 inhibition	+	0.6457	64.57%
CYP2C9 inhibition	-	0.7255	72.55%
CYP2C19 inhibition	-	0.6374	63.74%
CYP2D6 inhibition	-	0.7397	73.97%
CYP1A2 inhibition	-	0.5801	58.01%
CYP2C8 inhibition	-	0.7121	71.21%
CYP inhibitory promiscuity	-	0.7435	74.35%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6875	68.75%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9918	99.18%
Skin irritation	-	0.7968	79.68%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8985	89.85%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8322	83.22%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6187	61.87%
Acute Oral Toxicity (c)	III	0.7031	70.31%
Estrogen receptor binding	+	0.7646	76.46%
Androgen receptor binding	-	0.6344	63.44%
Thyroid receptor binding	+	0.7137	71.37%
Glucocorticoid receptor binding	-	0.5119	51.19%
Aromatase binding	+	0.7523	75.23%
PPAR gamma	+	0.7049	70.49%
Honey bee toxicity	-	0.8616	86.16%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9256	92.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	97.32%	94.73%
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.92%	91.11%
CHEMBL240	Q12809	HERG	94.65%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.94%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.79%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.70%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.25%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.07%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.67%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	84.30%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.22%	95.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.12%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.98%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 643705
• LOTUS: LTS0094769
• wikiData: Q75067970