5-[14-(3,5-Dihydroxyphenyl)tetradecyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol

Details

• Internal ID: bf74dbea-1507-484c-86ad-e7c1f0281350
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[14-(3,5-dihydroxyphenyl)tetradecyl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
• SMILES (Canonical): CC(=CCC1=C(C=C(C=C1O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=C(C=C1O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O)O)C
• InChI: InChI=1S/C31H46O4/c1-24(2)17-18-29-30(34)21-26(22-31(29)35)16-14-12-10-8-6-4-3-5-7-9-11-13-15-25-19-27(32)23-28(33)20-25/h17,19-23,32-35H,3-16,18H2,1-2H3
• InChI Key: WJSLHJWUMZHIRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₆O₄
• Molecular Weight: 482.70 g/mol
• Exact Mass: 482.33960994 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 11.10
• Atomic LogP (AlogP): 8.48
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9818	98.18%
Caco-2	-	0.7370	73.70%
Blood Brain Barrier	-	0.6774	67.74%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8793	87.93%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8862	88.62%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7588	75.88%
BSEP inhibitior	+	0.8079	80.79%
P-glycoprotein inhibitior	+	0.7458	74.58%
P-glycoprotein substrate	-	0.8144	81.44%
CYP3A4 substrate	-	0.5317	53.17%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	+	0.3876	38.76%
CYP3A4 inhibition	+	0.6631	66.31%
CYP2C9 inhibition	+	0.8055	80.55%
CYP2C19 inhibition	+	0.8059	80.59%
CYP2D6 inhibition	-	0.6187	61.87%
CYP1A2 inhibition	+	0.8409	84.09%
CYP2C8 inhibition	-	0.6808	68.08%
CYP inhibitory promiscuity	+	0.8933	89.33%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8262	82.62%
Carcinogenicity (trinary)	Non-required	0.7694	76.94%
Eye corrosion	-	0.9828	98.28%
Eye irritation	-	0.7863	78.63%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.7914	79.14%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7346	73.46%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	+	0.4865	48.65%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.5611	56.11%
Acute Oral Toxicity (c)	III	0.6164	61.64%
Estrogen receptor binding	+	0.7802	78.02%
Androgen receptor binding	+	0.7435	74.35%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5562	55.62%
Aromatase binding	+	0.7063	70.63%
PPAR gamma	+	0.7710	77.10%
Honey bee toxicity	-	0.9317	93.17%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5683	56.83%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.12%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.49%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	92.52%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.71%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.12%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.12%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.58%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.97%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.21%	92.68%
CHEMBL3194	P02766	Transthyretin	81.00%	90.71%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.26%	92.08%

Plants that contains it

• Grevillea glauca

Cross-Links

• PubChem: 101534694
• LOTUS: LTS0250828
• wikiData: Q105307055