1-(2,6-Dihydroxyphenyl)hexadec-4-en-1-one

Details

• Internal ID: 787edb3f-51d9-40c0-9e71-25a522712ccd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,6-dihydroxyphenyl)hexadec-4-en-1-one
• SMILES (Canonical): CCCCCCCCCCCC=CCCC(=O)C1=C(C=CC=C1O)O
• SMILES (Isomeric): CCCCCCCCCCCC=CCCC(=O)C1=C(C=CC=C1O)O
• InChI: InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)22-20(24)17-15-18-21(22)25/h12-13,15,17-18,24-25H,2-11,14,16H2,1H3
• InChI Key: LYVUUWOVHSDEQZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₃
• Molecular Weight: 346.50 g/mol
• Exact Mass: 346.25079494 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 8.00
• Atomic LogP (AlogP): 6.54
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	-	0.5586	55.86%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7775	77.75%
OATP2B1 inhibitior	-	0.5746	57.46%
OATP1B1 inhibitior	+	0.8147	81.47%
OATP1B3 inhibitior	+	0.9640	96.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7588	75.88%
BSEP inhibitior	-	0.4860	48.60%
P-glycoprotein inhibitior	-	0.5842	58.42%
P-glycoprotein substrate	-	0.8393	83.93%
CYP3A4 substrate	-	0.5978	59.78%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8310	83.10%
CYP3A4 inhibition	+	0.7940	79.40%
CYP2C9 inhibition	-	0.5904	59.04%
CYP2C19 inhibition	+	0.6383	63.83%
CYP2D6 inhibition	-	0.7620	76.20%
CYP1A2 inhibition	+	0.7494	74.94%
CYP2C8 inhibition	-	0.6183	61.83%
CYP inhibitory promiscuity	+	0.6644	66.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8134	81.34%
Carcinogenicity (trinary)	Non-required	0.7210	72.10%
Eye corrosion	-	0.9393	93.93%
Eye irritation	+	0.7959	79.59%
Skin irritation	+	0.6647	66.47%
Skin corrosion	-	0.7660	76.60%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6994	69.94%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6049	60.49%
skin sensitisation	+	0.7525	75.25%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.5259	52.59%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6665	66.65%
Acute Oral Toxicity (c)	III	0.5369	53.69%
Estrogen receptor binding	+	0.6335	63.35%
Androgen receptor binding	-	0.6560	65.60%
Thyroid receptor binding	+	0.6020	60.20%
Glucocorticoid receptor binding	+	0.5525	55.25%
Aromatase binding	-	0.6110	61.10%
PPAR gamma	+	0.8913	89.13%
Honey bee toxicity	-	0.9909	99.09%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7678	76.78%
Fish aquatic toxicity	+	0.9953	99.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.65%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.04%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.37%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.66%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.50%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.79%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	88.27%	89.63%
CHEMBL1781	P11387	DNA topoisomerase I	86.80%	97.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.36%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.01%	96.00%

Plants that contains it

• Virola sebifera

Cross-Links

• PubChem: 86125341
• LOTUS: LTS0244012
• wikiData: Q105159619