2-[9-(4-Hydroxyphenyl)nonyl]benzene-1,3-diol

Details

• Internal ID: c515b7d0-ce79-4048-ab78-ca40be4febd7
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-[9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol
• InChI: InChI=1S/C21H28O3/c22-18-15-13-17(14-16-18)9-6-4-2-1-3-5-7-10-19-20(23)11-8-12-21(19)24/h8,11-16,22-24H,1-7,9-10H2
• InChI Key: GJRGOZGOAXXZFQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₃
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.32
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9610	96.10%
Caco-2	-	0.5316	53.16%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.9143	91.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8779	87.79%
OATP1B3 inhibitior	+	0.9188	91.88%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5289	52.89%
P-glycoprotein inhibitior	-	0.5050	50.50%
P-glycoprotein substrate	-	0.8594	85.94%
CYP3A4 substrate	-	0.5555	55.55%
CYP2C9 substrate	-	0.8036	80.36%
CYP2D6 substrate	+	0.4561	45.61%
CYP3A4 inhibition	-	0.5587	55.87%
CYP2C9 inhibition	+	0.8302	83.02%
CYP2C19 inhibition	+	0.8472	84.72%
CYP2D6 inhibition	-	0.8284	82.84%
CYP1A2 inhibition	+	0.5293	52.93%
CYP2C8 inhibition	+	0.6940	69.40%
CYP inhibitory promiscuity	+	0.7037	70.37%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7834	78.34%
Carcinogenicity (trinary)	Non-required	0.6769	67.69%
Eye corrosion	-	0.9537	95.37%
Eye irritation	+	0.7775	77.75%
Skin irritation	+	0.5056	50.56%
Skin corrosion	-	0.7523	75.23%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8545	85.45%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7250	72.50%
Acute Oral Toxicity (c)	III	0.6768	67.68%
Estrogen receptor binding	+	0.9429	94.29%
Androgen receptor binding	+	0.8481	84.81%
Thyroid receptor binding	+	0.7749	77.49%
Glucocorticoid receptor binding	-	0.5552	55.52%
Aromatase binding	-	0.4908	49.08%
PPAR gamma	+	0.9006	90.06%
Honey bee toxicity	-	0.9543	95.43%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5990	59.90%
Fish aquatic toxicity	+	0.9853	98.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.69%	93.99%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.91%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.27%	91.11%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.73%	96.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.28%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	86.29%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.72%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.67%	97.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.96%	91.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.92%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.18%	86.33%
CHEMBL2535	P11166	Glucose transporter	80.76%	98.75%

Plants that contains it

• Myristica fragrans

Cross-Links

• PubChem: 44576027
• LOTUS: LTS0169535
• wikiData: Q105009522