4-(4-Hydroxy-6-pentyloxan-2-yl)benzene-1,2-diol

Details

• Internal ID: e3753540-029f-46c2-bb14-f478728370ee
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 4-(4-hydroxy-6-pentyloxan-2-yl)benzene-1,2-diol
• SMILES (Canonical): CCCCCC1CC(CC(O1)C2=CC(=C(C=C2)O)O)O
• SMILES (Isomeric): CCCCCC1CC(CC(O1)C2=CC(=C(C=C2)O)O)O
• InChI: InChI=1S/C16H24O4/c1-2-3-4-5-13-9-12(17)10-16(20-13)11-6-7-14(18)15(19)8-11/h6-8,12-13,16-19H,2-5,9-10H2,1H3
• InChI Key: UVNMCYOIEGHYSX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 4
• 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	+	0.9275	92.75%
Caco-2	+	0.5371	53.71%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7564	75.64%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.9139	91.39%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9401	94.01%
P-glycoprotein substrate	-	0.7237	72.37%
CYP3A4 substrate	-	0.5286	52.86%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.3591	35.91%
CYP3A4 inhibition	-	0.7094	70.94%
CYP2C9 inhibition	-	0.7710	77.10%
CYP2C19 inhibition	-	0.6374	63.74%
CYP2D6 inhibition	-	0.8993	89.93%
CYP1A2 inhibition	-	0.6686	66.86%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.6974	69.74%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6746	67.46%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.8159	81.59%
Skin irritation	-	0.5678	56.78%
Skin corrosion	-	0.8514	85.14%
Ames mutagenesis	-	0.6878	68.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.6099	60.99%
skin sensitisation	-	0.7341	73.41%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.7218	72.18%
Acute Oral Toxicity (c)	III	0.6018	60.18%
Estrogen receptor binding	+	0.8536	85.36%
Androgen receptor binding	+	0.5688	56.88%
Thyroid receptor binding	+	0.8177	81.77%
Glucocorticoid receptor binding	-	0.6878	68.78%
Aromatase binding	-	0.6225	62.25%
PPAR gamma	+	0.7700	77.00%
Honey bee toxicity	-	0.9682	96.82%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6277	62.77%
Fish aquatic toxicity	+	0.9705	97.05%

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	98.92%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.37%	91.49%
CHEMBL2581	P07339	Cathepsin D	94.24%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.38%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.15%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.13%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	90.37%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.38%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.59%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.02%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	84.20%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.87%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.09%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.69%	99.17%

Plants that contains it

• Plectranthus sylvestris

Cross-Links

• PubChem: 73880798
• LOTUS: LTS0129160
• wikiData: Q105279987