1-(4-Hydroxyphenyl)octadec-13-en-5-one

Details

• Internal ID: e8523c95-e23f-4d63-b0cf-6be3701d0b59
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 1-(4-hydroxyphenyl)octadec-13-en-5-one
• InChI: InChI=1S/C24H38O2/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/h5-6,18-21,26H,2-4,7-17H2,1H3
• InChI Key: AHNNTEHYIRIWKP-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₂
• Molecular Weight: 358.60 g/mol
• Exact Mass: 358.287180451 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 7.70
• Atomic LogP (AlogP): 7.15
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 16

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	-	0.5213	52.13%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Plasma membrane	0.6172	61.72%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.7087	70.87%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8312	83.12%
P-glycoprotein inhibitior	-	0.4880	48.80%
P-glycoprotein substrate	-	0.6847	68.47%
CYP3A4 substrate	-	0.5170	51.70%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.7402	74.02%
CYP3A4 inhibition	-	0.5549	55.49%
CYP2C9 inhibition	-	0.8730	87.30%
CYP2C19 inhibition	-	0.5861	58.61%
CYP2D6 inhibition	-	0.9018	90.18%
CYP1A2 inhibition	+	0.7937	79.37%
CYP2C8 inhibition	+	0.7098	70.98%
CYP inhibitory promiscuity	-	0.7226	72.26%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7211	72.11%
Carcinogenicity (trinary)	Non-required	0.6885	68.85%
Eye corrosion	+	0.5608	56.08%
Eye irritation	-	0.4854	48.54%
Skin irritation	+	0.6702	67.02%
Skin corrosion	-	0.8083	80.83%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7785	77.85%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5891	58.91%
skin sensitisation	+	0.8195	81.95%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6425	64.25%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	-	0.7155	71.55%
Acute Oral Toxicity (c)	III	0.7440	74.40%
Estrogen receptor binding	+	0.7931	79.31%
Androgen receptor binding	+	0.5413	54.13%
Thyroid receptor binding	+	0.6509	65.09%
Glucocorticoid receptor binding	-	0.5587	55.87%
Aromatase binding	+	0.5200	52.00%
PPAR gamma	+	0.5456	54.56%
Honey bee toxicity	-	0.9680	96.80%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7924	79.24%
Fish aquatic toxicity	+	0.9840	98.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.57%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.07%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.11%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.32%	91.11%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.75%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.44%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.13%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.13%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.04%	86.33%
CHEMBL1781	P11387	DNA topoisomerase I	82.32%	97.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.60%	97.29%

Plants that contains it

• Capitanopsis albida

Cross-Links

• PubChem: 86170155
• LOTUS: LTS0148890
• wikiData: Q104912347