1-(4-Hydroxy-3-methoxyphenyl)dec-7-en-3-one

Details

• Internal ID: 77d5ad0a-8445-4c46-adf5-6b98817ca027
• Taxonomy: Benzenoids > Phenols > Methoxyphenols > Paradols
• IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)dec-7-en-3-one
• SMILES (Canonical): CCC=CCCCC(=O)CCC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): CCC=CCCCC(=O)CCC1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h4-5,10,12-13,19H,3,6-9,11H2,1-2H3
• InChI Key: RRWNMSJVIHSSDE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 4.04
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.7846	78.46%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8774	87.74%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8265	82.65%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7979	79.79%
P-glycoprotein inhibitior	-	0.9005	90.05%
P-glycoprotein substrate	-	0.7063	70.63%
CYP3A4 substrate	+	0.5335	53.35%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7064	70.64%
CYP3A4 inhibition	-	0.7919	79.19%
CYP2C9 inhibition	-	0.8671	86.71%
CYP2C19 inhibition	-	0.5346	53.46%
CYP2D6 inhibition	-	0.8659	86.59%
CYP1A2 inhibition	-	0.5423	54.23%
CYP2C8 inhibition	+	0.9423	94.23%
CYP inhibitory promiscuity	-	0.6236	62.36%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8086	80.86%
Carcinogenicity (trinary)	Non-required	0.6720	67.20%
Eye corrosion	-	0.8696	86.96%
Eye irritation	+	0.8528	85.28%
Skin irritation	-	0.7137	71.37%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7823	78.23%
Micronuclear	-	0.8908	89.08%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	+	0.5220	52.20%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	-	0.9224	92.24%
Acute Oral Toxicity (c)	III	0.7846	78.46%
Estrogen receptor binding	+	0.8553	85.53%
Androgen receptor binding	-	0.5901	59.01%
Thyroid receptor binding	+	0.6136	61.36%
Glucocorticoid receptor binding	-	0.4817	48.17%
Aromatase binding	-	0.7371	73.71%
PPAR gamma	+	0.7804	78.04%
Honey bee toxicity	-	0.9238	92.38%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5255	52.55%
Fish aquatic toxicity	+	0.9581	95.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.14%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.11%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.45%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.61%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	87.83%	90.20%
CHEMBL2535	P11166	Glucose transporter	86.92%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.28%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.07%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.63%	90.24%
CHEMBL4208	P20618	Proteasome component C5	80.29%	90.00%
CHEMBL3194	P02766	Transthyretin	80.06%	90.71%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 85990895
• LOTUS: LTS0015210
• wikiData: Q105244394