5'-Methyl-4-pentylbiphenyl-2,6,2'-triol

Details

• Internal ID: 623dc426-db71-4254-9e96-c2c51c5892c1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 2-(2-hydroxy-5-methylphenyl)-5-pentylbenzene-1,3-diol
• InChI: InChI=1S/C18H22O3/c1-3-4-5-6-13-10-16(20)18(17(21)11-13)14-9-12(2)7-8-15(14)19/h7-11,19-21H,3-6H2,1-2H3
• InChI Key: WOVCTJQWXIZFAK-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₃
• Molecular Weight: 286.40 g/mol
• Exact Mass: 286.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 4.51
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.6740	67.40%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	0.5660	56.60%
OATP1B1 inhibitior	+	0.8566	85.66%
OATP1B3 inhibitior	+	0.9156	91.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4571	45.71%
P-glycoprotein inhibitior	-	0.6841	68.41%
P-glycoprotein substrate	-	0.7868	78.68%
CYP3A4 substrate	-	0.5273	52.73%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	+	0.5476	54.76%
CYP2C9 inhibition	+	0.7185	71.85%
CYP2C19 inhibition	+	0.6707	67.07%
CYP2D6 inhibition	-	0.6592	65.92%
CYP1A2 inhibition	+	0.7622	76.22%
CYP2C8 inhibition	+	0.5883	58.83%
CYP inhibitory promiscuity	+	0.9180	91.80%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7334	73.34%
Carcinogenicity (trinary)	Non-required	0.6696	66.96%
Eye corrosion	-	0.9634	96.34%
Eye irritation	+	0.6563	65.63%
Skin irritation	-	0.6587	65.87%
Skin corrosion	+	0.5621	56.21%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6558	65.58%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5385	53.85%
skin sensitisation	-	0.5895	58.95%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.5733	57.33%
Acute Oral Toxicity (c)	III	0.6093	60.93%
Estrogen receptor binding	+	0.9194	91.94%
Androgen receptor binding	+	0.8751	87.51%
Thyroid receptor binding	+	0.7245	72.45%
Glucocorticoid receptor binding	+	0.8692	86.92%
Aromatase binding	+	0.8113	81.13%
PPAR gamma	+	0.9376	93.76%
Honey bee toxicity	-	0.9828	98.28%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.7593	75.93%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.36%	98.95%
CHEMBL240	Q12809	HERG	97.29%	89.76%
CHEMBL1951	P21397	Monoamine oxidase A	96.59%	91.49%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.38%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.91%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	90.43%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.18%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.00%	99.17%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.97%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.61%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.95%	96.37%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.51%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.37%	97.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.21%	91.71%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.89%	91.79%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.47%	95.17%

Plants that contains it

• Cannabis sativa

Cross-Links

• PubChem: 91488182
• LOTUS: LTS0058557
• wikiData: Q105309704