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

Details

• Internal ID: 19da52b1-9d72-446f-8945-96f52b3e5fe8
• Taxonomy: Benzenoids > Phenols > Methoxyphenols > Paradols
• IUPAC Name: 1-(4-hydroxy-3-methoxyphenyl)dodec-7-en-3-one
• SMILES (Canonical): CCCCC=CCCCC(=O)CCC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): CCCCC=CCCCC(=O)CCC1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C19H28O3/c1-3-4-5-6-7-8-9-10-17(20)13-11-16-12-14-18(21)19(15-16)22-2/h6-7,12,14-15,21H,3-5,8-11,13H2,1-2H3
• InChI Key: YFYHRFJWVLJVSN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₃
• Molecular Weight: 304.40 g/mol
• Exact Mass: 304.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.82
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8112	81.12%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7967	79.67%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8011	80.11%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9207	92.07%
P-glycoprotein inhibitior	-	0.8518	85.18%
P-glycoprotein substrate	-	0.6796	67.96%
CYP3A4 substrate	+	0.5283	52.83%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7064	70.64%
CYP3A4 inhibition	-	0.7030	70.30%
CYP2C9 inhibition	-	0.8855	88.55%
CYP2C19 inhibition	-	0.5494	54.94%
CYP2D6 inhibition	-	0.8278	82.78%
CYP1A2 inhibition	+	0.6908	69.08%
CYP2C8 inhibition	+	0.9660	96.60%
CYP inhibitory promiscuity	-	0.7177	71.77%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8086	80.86%
Carcinogenicity (trinary)	Non-required	0.6920	69.20%
Eye corrosion	-	0.8944	89.44%
Eye irritation	+	0.6553	65.53%
Skin irritation	-	0.6985	69.85%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6951	69.51%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	+	0.5602	56.02%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.8216	82.16%
Acute Oral Toxicity (c)	III	0.7220	72.20%
Estrogen receptor binding	+	0.6875	68.75%
Androgen receptor binding	-	0.5805	58.05%
Thyroid receptor binding	+	0.6060	60.60%
Glucocorticoid receptor binding	-	0.4769	47.69%
Aromatase binding	-	0.7627	76.27%
PPAR gamma	+	0.7064	70.64%
Honey bee toxicity	-	0.9511	95.11%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9901	99.01%

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	98.56%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.97%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.11%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.10%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.69%	96.95%
CHEMBL2535	P11166	Glucose transporter	87.95%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	86.31%	90.20%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.02%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.92%	95.56%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 85990896
• LOTUS: LTS0257202
• wikiData: Q105347904