4-Methoxy-3-undecylbenzene-1,2-diol

Details

• Internal ID: 5d93e12c-ec9e-42dd-b20c-97f05323e4c8
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 4-methoxy-3-undecylbenzene-1,2-diol
• InChI: InChI=1S/C18H30O3/c1-3-4-5-6-7-8-9-10-11-12-15-17(21-2)14-13-16(19)18(15)20/h13-14,19-20H,3-12H2,1-2H3
• InChI Key: GWHUDSFTSIWWMJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 49.70 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.18
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9852	98.52%
Caco-2	+	0.7499	74.99%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8986	89.86%
OATP2B1 inhibitior	-	0.8512	85.12%
OATP1B1 inhibitior	+	0.8824	88.24%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5586	55.86%
P-glycoprotein inhibitior	-	0.7975	79.75%
P-glycoprotein substrate	-	0.7637	76.37%
CYP3A4 substrate	-	0.5619	56.19%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	+	0.4156	41.56%
CYP3A4 inhibition	-	0.8071	80.71%
CYP2C9 inhibition	-	0.7178	71.78%
CYP2C19 inhibition	-	0.5591	55.91%
CYP2D6 inhibition	-	0.7872	78.72%
CYP1A2 inhibition	+	0.6466	64.66%
CYP2C8 inhibition	+	0.7484	74.84%
CYP inhibitory promiscuity	-	0.7574	75.74%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7743	77.43%
Carcinogenicity (trinary)	Non-required	0.6233	62.33%
Eye corrosion	-	0.9143	91.43%
Eye irritation	+	0.5730	57.30%
Skin irritation	-	0.6136	61.36%
Skin corrosion	-	0.6946	69.46%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7029	70.29%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.6316	63.16%
skin sensitisation	+	0.6430	64.30%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	-	0.5830	58.30%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7904	79.04%
Acute Oral Toxicity (c)	III	0.7714	77.14%
Estrogen receptor binding	+	0.8985	89.85%
Androgen receptor binding	+	0.6075	60.75%
Thyroid receptor binding	+	0.7902	79.02%
Glucocorticoid receptor binding	-	0.5058	50.58%
Aromatase binding	-	0.5745	57.45%
PPAR gamma	+	0.8134	81.34%
Honey bee toxicity	-	0.9879	98.79%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7642	76.42%
Fish aquatic toxicity	+	0.9906	99.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.12%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.15%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.43%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.40%	86.33%
CHEMBL240	Q12809	HERG	86.49%	89.76%
CHEMBL1951	P21397	Monoamine oxidase A	86.46%	91.49%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.99%	92.68%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.80%	100.00%
CHEMBL1255126	O15151	Protein Mdm4	85.52%	90.20%
CHEMBL1907	P15144	Aminopeptidase N	84.19%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.03%	96.95%
CHEMBL230	P35354	Cyclooxygenase-2	81.62%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.96%	95.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.61%	91.81%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.51%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.44%	94.73%

Plants that contains it

• Bonellia macrocarpa

Cross-Links

• PubChem: 154926286
• LOTUS: LTS0274774
• wikiData: Q105022399