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

Details

• Internal ID: 734615ec-96dd-4577-8648-de4b262b0743
• Taxonomy: Benzenoids > Phenols > Methoxyphenols > Paradols
• IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)oct-7-en-3-one
• SMILES (Canonical): COC1=C(C=CC(=C1)CCC(=O)CCCC=C)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CCC(=O)CCCC=C)O
• InChI: InChI=1S/C15H20O3/c1-3-4-5-6-13(16)9-7-12-8-10-14(17)15(11-12)18-2/h3,8,10-11,17H,1,4-7,9H2,2H3
• InChI Key: IAGAQBYVWBZRNC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.7174	71.74%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8601	86.01%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.9660	96.60%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5619	56.19%
P-glycoprotein inhibitior	-	0.9808	98.08%
P-glycoprotein substrate	-	0.7910	79.10%
CYP3A4 substrate	+	0.5393	53.93%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	+	0.3757	37.57%
CYP3A4 inhibition	-	0.6847	68.47%
CYP2C9 inhibition	-	0.8327	83.27%
CYP2C19 inhibition	+	0.5342	53.42%
CYP2D6 inhibition	-	0.9222	92.22%
CYP1A2 inhibition	-	0.5244	52.44%
CYP2C8 inhibition	+	0.9385	93.85%
CYP inhibitory promiscuity	-	0.7573	75.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8025	80.25%
Carcinogenicity (trinary)	Non-required	0.6808	68.08%
Eye corrosion	-	0.6985	69.85%
Eye irritation	+	0.8746	87.46%
Skin irritation	-	0.6405	64.05%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.8500	85.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6819	68.19%
Micronuclear	-	0.9023	90.23%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.5993	59.93%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	-	0.7882	78.82%
Acute Oral Toxicity (c)	III	0.7260	72.60%
Estrogen receptor binding	+	0.7626	76.26%
Androgen receptor binding	-	0.6212	62.12%
Thyroid receptor binding	-	0.6715	67.15%
Glucocorticoid receptor binding	+	0.6064	60.64%
Aromatase binding	-	0.6157	61.57%
PPAR gamma	+	0.5944	59.44%
Honey bee toxicity	-	0.8651	86.51%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9596	95.96%

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	98.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.73%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.66%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.87%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	89.12%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.84%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.71%	90.24%
CHEMBL4208	P20618	Proteasome component C5	82.57%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.09%	96.95%
CHEMBL3194	P02766	Transthyretin	81.84%	90.71%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 85990894
• LOTUS: LTS0013056
• wikiData: Q105036083