4-Pentadecylbenzene-1,2-diol

Details

• Internal ID: 41ad65cc-9960-4662-bea9-803ad3414a64
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 4-pentadecylbenzene-1,2-diol
• InChI: InChI=1S/C21H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-17-20(22)21(23)18-19/h16-18,22-23H,2-15H2,1H3
• InChI Key: LAMCNRYCAMXXHH-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₂
• Molecular Weight: 320.50 g/mol
• Exact Mass: 320.271530387 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 6.73
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

• 4-pentadecylbenzene-1,2-diol
• NSC774
• 4-PENTADECYLPYROCATECHOL
• CHEMBL156059
• SCHEMBL2681950
• DTXSID90277082
• NSC-774

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.6344	63.44%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8417	84.17%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9157	91.57%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7576	75.76%
P-glycoprotein inhibitior	-	0.8457	84.57%
P-glycoprotein substrate	-	0.8151	81.51%
CYP3A4 substrate	-	0.6294	62.94%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3709	37.09%
CYP3A4 inhibition	-	0.7547	75.47%
CYP2C9 inhibition	-	0.6864	68.64%
CYP2C19 inhibition	-	0.6082	60.82%
CYP2D6 inhibition	-	0.8161	81.61%
CYP1A2 inhibition	+	0.5408	54.08%
CYP2C8 inhibition	+	0.5179	51.79%
CYP inhibitory promiscuity	-	0.5743	57.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.5994	59.94%
Eye corrosion	+	0.5304	53.04%
Eye irritation	+	0.7737	77.37%
Skin irritation	+	0.7118	71.18%
Skin corrosion	+	0.7588	75.88%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7869	78.69%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.7175	71.75%
skin sensitisation	+	0.8710	87.10%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6371	63.71%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.7012	70.12%
Acute Oral Toxicity (c)	III	0.8150	81.50%
Estrogen receptor binding	+	0.8368	83.68%
Androgen receptor binding	+	0.7650	76.50%
Thyroid receptor binding	+	0.7850	78.50%
Glucocorticoid receptor binding	-	0.5183	51.83%
Aromatase binding	-	0.4948	49.48%
PPAR gamma	+	0.9005	90.05%
Honey bee toxicity	-	0.9834	98.34%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8611	86.11%
Fish aquatic toxicity	+	0.9915	99.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.78%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.63%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.13%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.94%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.59%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.10%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.53%	100.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.34%	92.68%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.49%	97.29%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.21%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	86.10%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.86%	94.45%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.30%	96.37%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.34%	94.01%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.07%	90.24%

Plants that contains it

• Gluta usitata

Cross-Links

• PubChem: 219441
• LOTUS: LTS0024273
• wikiData: Q82007983