Resorcinin

Details

• Internal ID: 91428f46-42b2-4fe4-96cd-d1a845975581
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-(9-methyldecyl)-5-(4-methylpentyl)benzene-1,3-diol
• InChI: InChI=1S/C23H40O2/c1-18(2)12-9-7-5-6-8-10-15-21-22(24)16-20(17-23(21)25)14-11-13-19(3)4/h16-19,24-25H,5-15H2,1-4H3
• InChI Key: OSVNQUBJWRJOER-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₀O₂
• Molecular Weight: 348.60 g/mol
• Exact Mass: 348.302830514 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 9.30
• Atomic LogP (AlogP): 7.01
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 13

Synonyms

• 69505-74-4
• 1,3-Benzenediol, 2-(9-methyldecyl)-5-(4-methylpentyl)-
• SCHEMBL9437050
• DTXSID90219745

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.6960	69.60%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8416	84.16%
OATP2B1 inhibitior	-	0.8537	85.37%
OATP1B1 inhibitior	+	0.9058	90.58%
OATP1B3 inhibitior	+	0.9201	92.01%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.7234	72.34%
P-glycoprotein inhibitior	-	0.4847	48.47%
P-glycoprotein substrate	-	0.7885	78.85%
CYP3A4 substrate	-	0.5590	55.90%
CYP2C9 substrate	+	0.5832	58.32%
CYP2D6 substrate	+	0.4091	40.91%
CYP3A4 inhibition	+	0.5357	53.57%
CYP2C9 inhibition	-	0.5134	51.34%
CYP2C19 inhibition	-	0.5858	58.58%
CYP2D6 inhibition	-	0.8013	80.13%
CYP1A2 inhibition	+	0.7643	76.43%
CYP2C8 inhibition	-	0.9204	92.04%
CYP inhibitory promiscuity	+	0.5165	51.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7211	72.11%
Carcinogenicity (trinary)	Non-required	0.7516	75.16%
Eye corrosion	-	0.7521	75.21%
Eye irritation	-	0.6015	60.15%
Skin irritation	-	0.5853	58.53%
Skin corrosion	-	0.5000	50.00%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7433	74.33%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.8092	80.92%
skin sensitisation	+	0.7411	74.11%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8258	82.58%
Acute Oral Toxicity (c)	III	0.7474	74.74%
Estrogen receptor binding	+	0.7472	74.72%
Androgen receptor binding	+	0.7032	70.32%
Thyroid receptor binding	+	0.7091	70.91%
Glucocorticoid receptor binding	-	0.5911	59.11%
Aromatase binding	-	0.5743	57.43%
PPAR gamma	+	0.8549	85.49%
Honey bee toxicity	-	0.9755	97.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6262	62.62%
Fish aquatic toxicity	+	0.9922	99.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.61%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.04%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.02%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.35%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.22%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.17%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.69%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.45%	97.23%
CHEMBL1907	P15144	Aminopeptidase N	83.69%	93.31%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.10%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.83%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.21%	95.17%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.88%	95.34%
CHEMBL2885	P07451	Carbonic anhydrase III	80.19%	87.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.10%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 191912
• LOTUS: LTS0164933
• wikiData: Q77573652