3-Ethenyl-1-(2-hydroxy-6-methylphenyl)-3,7-dimethyloct-6-en-1-one

Details

• Internal ID: 7acb4a13-0d49-4104-97a4-af13b347edd3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 3-ethenyl-1-(2-hydroxy-6-methylphenyl)-3,7-dimethyloct-6-en-1-one
• SMILES (Canonical): CC1=C(C(=CC=C1)O)C(=O)CC(C)(CCC=C(C)C)C=C
• SMILES (Isomeric): CC1=C(C(=CC=C1)O)C(=O)CC(C)(CCC=C(C)C)C=C
• InChI: InChI=1S/C19H26O2/c1-6-19(5,12-8-9-14(2)3)13-17(21)18-15(4)10-7-11-16(18)20/h6-7,9-11,20H,1,8,12-13H2,2-5H3
• InChI Key: BPSSOBRNDNFUOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₂
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.193280068 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.21
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8533	85.33%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8228	82.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9260	92.60%
OATP1B3 inhibitior	+	0.9099	90.99%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7181	71.81%
P-glycoprotein inhibitior	-	0.8716	87.16%
P-glycoprotein substrate	-	0.8332	83.32%
CYP3A4 substrate	+	0.5555	55.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8335	83.35%
CYP3A4 inhibition	-	0.5764	57.64%
CYP2C9 inhibition	-	0.6463	64.63%
CYP2C19 inhibition	+	0.6435	64.35%
CYP2D6 inhibition	-	0.8615	86.15%
CYP1A2 inhibition	+	0.7805	78.05%
CYP2C8 inhibition	-	0.7520	75.20%
CYP inhibitory promiscuity	-	0.5494	54.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7350	73.50%
Carcinogenicity (trinary)	Non-required	0.6262	62.62%
Eye corrosion	-	0.9620	96.20%
Eye irritation	-	0.5086	50.86%
Skin irritation	+	0.4918	49.18%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	+	0.6594	65.94%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.6110	61.10%
Acute Oral Toxicity (c)	III	0.7607	76.07%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6132	61.32%
Thyroid receptor binding	-	0.5138	51.38%
Glucocorticoid receptor binding	+	0.5753	57.53%
Aromatase binding	-	0.5543	55.43%
PPAR gamma	+	0.6723	67.23%
Honey bee toxicity	-	0.8614	86.14%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9960	99.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.89%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.61%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.96%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.77%	93.65%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.90%	90.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.34%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.77%	93.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.39%	91.24%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.25%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.02%	89.00%
CHEMBL5028	O14672	ADAM10	80.66%	97.50%

Plants that contains it

• Brachyclados megalanthus

Cross-Links

• PubChem: 162905885
• LOTUS: LTS0268765
• wikiData: Q104943792