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

Details

• Internal ID: 35caa417-0608-42a5-955f-b19c549f2e68
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-[1-hydroxy-9-(4-hydroxyphenyl)nonyl]benzene-1,3-diol
• InChI: InChI=1S/C21H28O4/c22-17-14-12-16(13-15-17)8-5-3-1-2-4-6-9-18(23)21-19(24)10-7-11-20(21)25/h7,10-15,18,22-25H,1-6,8-9H2
• InChI Key: NPECRGHPSAVCMJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19875937 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9244	92.44%
Caco-2	-	0.7088	70.88%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.8857	88.57%
Subcellular localzation	Mitochondria	0.8854	88.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9224	92.24%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5847	58.47%
P-glycoprotein inhibitior	-	0.5150	51.50%
P-glycoprotein substrate	-	0.6864	68.64%
CYP3A4 substrate	+	0.5131	51.31%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.4565	45.65%
CYP3A4 inhibition	-	0.5130	51.30%
CYP2C9 inhibition	-	0.5201	52.01%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8419	84.19%
CYP1A2 inhibition	-	0.5214	52.14%
CYP2C8 inhibition	+	0.5748	57.48%
CYP inhibitory promiscuity	-	0.5857	58.57%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8211	82.11%
Carcinogenicity (trinary)	Non-required	0.7008	70.08%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.6640	66.40%
Skin irritation	-	0.5921	59.21%
Skin corrosion	-	0.8557	85.57%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.8588	85.88%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.6370	63.70%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7114	71.14%
Acute Oral Toxicity (c)	III	0.7736	77.36%
Estrogen receptor binding	+	0.9415	94.15%
Androgen receptor binding	+	0.7700	77.00%
Thyroid receptor binding	+	0.6836	68.36%
Glucocorticoid receptor binding	-	0.6033	60.33%
Aromatase binding	+	0.5550	55.50%
PPAR gamma	+	0.8453	84.53%
Honey bee toxicity	-	0.9094	90.94%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5410	54.10%
Fish aquatic toxicity	+	0.9631	96.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.74%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.38%	93.99%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.86%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.97%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	87.51%	98.35%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.38%	97.23%
CHEMBL3401	O75469	Pregnane X receptor	84.05%	94.73%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.54%	100.00%
CHEMBL2535	P11166	Glucose transporter	83.37%	98.75%
CHEMBL233	P35372	Mu opioid receptor	83.18%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.06%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	82.57%	93.81%
CHEMBL3761	Q9HCG7	Beta-glucosidase	81.02%	99.00%

Plants that contains it

• Myristica fragrans

Cross-Links

• PubChem: 44576024
• LOTUS: LTS0163357
• wikiData: Q105182993