5-[14-(3,5-Dihydroxyphenyl)tetradecyl]-2-methylbenzene-1,3-diol

Details

• Internal ID: b0886d87-06a8-487c-ad59-342abe41a46b
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[14-(3,5-dihydroxyphenyl)tetradecyl]-2-methylbenzene-1,3-diol
• InChI: InChI=1S/C27H40O4/c1-21-26(30)18-23(19-27(21)31)15-13-11-9-7-5-3-2-4-6-8-10-12-14-22-16-24(28)20-25(29)17-22/h16-20,28-31H,2-15H2,1H3
• InChI Key: BUGUQIAVGWGITI-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₀O₄
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.29265975 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 7.28
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9190	91.90%
Caco-2	-	0.6212	62.12%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9148	91.48%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9097	90.97%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5929	59.29%
P-glycoprotein inhibitior	+	0.7054	70.54%
P-glycoprotein substrate	-	0.9004	90.04%
CYP3A4 substrate	-	0.5650	56.50%
CYP2C9 substrate	-	0.7842	78.42%
CYP2D6 substrate	+	0.4159	41.59%
CYP3A4 inhibition	+	0.7500	75.00%
CYP2C9 inhibition	+	0.8734	87.34%
CYP2C19 inhibition	+	0.7710	77.10%
CYP2D6 inhibition	-	0.7662	76.62%
CYP1A2 inhibition	+	0.7871	78.71%
CYP2C8 inhibition	-	0.7155	71.55%
CYP inhibitory promiscuity	+	0.8049	80.49%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7434	74.34%
Carcinogenicity (trinary)	Non-required	0.7355	73.55%
Eye corrosion	-	0.9647	96.47%
Eye irritation	-	0.6052	60.52%
Skin irritation	-	0.6039	60.39%
Skin corrosion	-	0.5434	54.34%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8525	85.25%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5975	59.75%
skin sensitisation	-	0.6470	64.70%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6180	61.80%
Acute Oral Toxicity (c)	III	0.7452	74.52%
Estrogen receptor binding	+	0.9078	90.78%
Androgen receptor binding	+	0.7658	76.58%
Thyroid receptor binding	+	0.6479	64.79%
Glucocorticoid receptor binding	+	0.6625	66.25%
Aromatase binding	+	0.7610	76.10%
PPAR gamma	+	0.8093	80.93%
Honey bee toxicity	-	0.9792	97.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6811	68.11%
Fish aquatic toxicity	+	0.9885	98.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.75%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.07%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.98%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.25%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.69%	96.95%
CHEMBL4208	P20618	Proteasome component C5	83.20%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.45%	90.24%

Plants that contains it

• Grevillea robusta

Cross-Links

• PubChem: 149836641
• LOTUS: LTS0006966
• wikiData: Q104946090