1-(4-Hydroxyphenyl)octadecan-5-one

Details

• Internal ID: 61d929af-f946-41e7-a4b5-45aba3233d53
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 1-(4-hydroxyphenyl)octadecan-5-one
• InChI: InChI=1S/C24H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-23(25)17-14-13-15-22-18-20-24(26)21-19-22/h18-21,26H,2-17H2,1H3
• InChI Key: QRFCVQGVDWYZPB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₂
• Molecular Weight: 360.60 g/mol
• Exact Mass: 360.302830514 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 7.38
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 17

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	+	0.5579	55.79%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.6151	61.51%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8274	82.74%
OATP1B3 inhibitior	+	0.9341	93.41%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6985	69.85%
P-glycoprotein inhibitior	-	0.5458	54.58%
P-glycoprotein substrate	-	0.6194	61.94%
CYP3A4 substrate	-	0.5631	56.31%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.6857	68.57%
CYP3A4 inhibition	-	0.6676	66.76%
CYP2C9 inhibition	-	0.8760	87.60%
CYP2C19 inhibition	-	0.7313	73.13%
CYP2D6 inhibition	-	0.8959	89.59%
CYP1A2 inhibition	+	0.7280	72.80%
CYP2C8 inhibition	+	0.6943	69.43%
CYP inhibitory promiscuity	-	0.8484	84.84%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7211	72.11%
Carcinogenicity (trinary)	Non-required	0.6878	68.78%
Eye corrosion	+	0.7091	70.91%
Eye irritation	+	0.7403	74.03%
Skin irritation	+	0.7364	73.64%
Skin corrosion	+	0.5702	57.02%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7504	75.04%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5150	51.50%
skin sensitisation	+	0.6692	66.92%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.6107	61.07%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.6286	62.86%
Acute Oral Toxicity (c)	III	0.7947	79.47%
Estrogen receptor binding	+	0.8213	82.13%
Androgen receptor binding	+	0.5325	53.25%
Thyroid receptor binding	+	0.6380	63.80%
Glucocorticoid receptor binding	-	0.5942	59.42%
Aromatase binding	+	0.5686	56.86%
PPAR gamma	+	0.5831	58.31%
Honey bee toxicity	-	0.9798	97.98%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.8584	85.84%
Fish aquatic toxicity	+	0.9665	96.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.26%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.03%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.02%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.83%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.45%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.12%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.90%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.81%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.83%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.52%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.96%	86.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.19%	92.86%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.35%	95.17%

Plants that contains it

• Capitanopsis albida

Cross-Links

• PubChem: 86170130
• LOTUS: LTS0237931
• wikiData: Q105226262