1-(2,6-Dihydroxyphenyl)octadec-10-en-1-one

Details

• Internal ID: 8a1e042c-533f-4acc-81cf-dec5abb499ac
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,6-dihydroxyphenyl)octadec-10-en-1-one
• SMILES (Canonical): CCCCCCCC=CCCCCCCCCC(=O)C1=C(C=CC=C1O)O
• SMILES (Isomeric): CCCCCCCC=CCCCCCCCCC(=O)C1=C(C=CC=C1O)O
• InChI: InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(25)24-22(26)19-17-20-23(24)27/h8-9,17,19-20,26-27H,2-7,10-16,18H2,1H3
• InChI Key: VHMZGZKMDPSEMV-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₃
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.28209507 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 7.32
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

• 820213-59-0
• DTXSID10839686
• RefChem:74011
• DTXCID90790428

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	-	0.5660	56.60%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7775	77.75%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8166	81.66%
OATP1B3 inhibitior	+	0.9640	96.40%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7588	75.88%
BSEP inhibitior	-	0.5518	55.18%
P-glycoprotein inhibitior	-	0.4731	47.31%
P-glycoprotein substrate	-	0.8361	83.61%
CYP3A4 substrate	-	0.6064	60.64%
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	-	0.7048	70.48%
CYP inhibitory promiscuity	+	0.6644	66.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8134	81.34%
Carcinogenicity (trinary)	Non-required	0.7210	72.10%
Eye corrosion	-	0.9393	93.93%
Eye irritation	+	0.7685	76.85%
Skin irritation	+	0.6647	66.47%
Skin corrosion	-	0.7660	76.60%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4530	45.30%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5924	59.24%
skin sensitisation	+	0.7525	75.25%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5259	52.59%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6864	68.64%
Acute Oral Toxicity (c)	III	0.5369	53.69%
Estrogen receptor binding	+	0.8212	82.12%
Androgen receptor binding	-	0.5973	59.73%
Thyroid receptor binding	+	0.5597	55.97%
Glucocorticoid receptor binding	-	0.6211	62.11%
Aromatase binding	-	0.7509	75.09%
PPAR gamma	+	0.6996	69.96%
Honey bee toxicity	-	0.9935	99.35%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.7778	77.78%
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	97.79%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.69%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.57%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	93.97%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.08%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.48%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	88.25%	94.73%
CHEMBL1781	P11387	DNA topoisomerase I	86.80%	97.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.28%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.01%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.00%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71420500
• LOTUS: LTS0180125
• wikiData: Q82828421