5-[(2R,8S)-2,8-dihydroxytridecyl]benzene-1,3-diol

Details

• Internal ID: 31e30967-3ba5-4c7e-a6f5-07a55606c025
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 5-[(2R,8S)-2,8-dihydroxytridecyl]benzene-1,3-diol
• InChI: InChI=1S/C19H32O4/c1-2-3-5-8-16(20)9-6-4-7-10-17(21)11-15-12-18(22)14-19(23)13-15/h12-14,16-17,20-23H,2-11H2,1H3/t16-,17+/m0/s1
• InChI Key: FWMVSBBMUKKQGM-DLBZAZTESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₄
• Molecular Weight: 324.50 g/mol
• Exact Mass: 324.23005950 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9777	97.77%
Caco-2	+	0.6409	64.09%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7287	72.87%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.8917	89.17%
OATP1B3 inhibitior	+	0.9321	93.21%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6484	64.84%
P-glycoprotein inhibitior	-	0.8449	84.49%
P-glycoprotein substrate	-	0.7196	71.96%
CYP3A4 substrate	-	0.5964	59.64%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4313	43.13%
CYP3A4 inhibition	+	0.8254	82.54%
CYP2C9 inhibition	-	0.7896	78.96%
CYP2C19 inhibition	-	0.6712	67.12%
CYP2D6 inhibition	-	0.8174	81.74%
CYP1A2 inhibition	-	0.6404	64.04%
CYP2C8 inhibition	-	0.7128	71.28%
CYP inhibitory promiscuity	-	0.6975	69.75%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8211	82.11%
Carcinogenicity (trinary)	Non-required	0.7126	71.26%
Eye corrosion	-	0.9497	94.97%
Eye irritation	-	0.7124	71.24%
Skin irritation	+	0.6187	61.87%
Skin corrosion	-	0.6503	65.03%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7267	72.67%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5088	50.88%
skin sensitisation	-	0.5585	55.85%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5310	53.10%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4746	47.46%
Acute Oral Toxicity (c)	III	0.7846	78.46%
Estrogen receptor binding	+	0.6930	69.30%
Androgen receptor binding	+	0.5699	56.99%
Thyroid receptor binding	+	0.7615	76.15%
Glucocorticoid receptor binding	-	0.4778	47.78%
Aromatase binding	-	0.6051	60.51%
PPAR gamma	+	0.8228	82.28%
Honey bee toxicity	-	0.9850	98.50%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6529	65.29%
Fish aquatic toxicity	+	0.9648	96.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.24%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.98%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.74%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.68%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.15%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.86%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	84.66%	94.73%
CHEMBL236	P41143	Delta opioid receptor	84.54%	99.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.50%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.27%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.09%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.79%	93.56%
CHEMBL242	Q92731	Estrogen receptor beta	81.60%	98.35%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.34%	92.86%

Plants that contains it

• Ononis natrix

Cross-Links

• PubChem: 102056187
• LOTUS: LTS0154445
• wikiData: Q105003422