5-(2,13-Dihydroxytridecyl)benzene-1,3-diol

Details

• Internal ID: 1739d9b8-a9ce-42f8-b4ed-38003a59d819
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 5-(2,13-dihydroxytridecyl)benzene-1,3-diol
• SMILES (Canonical): C1=C(C=C(C=C1O)O)CC(CCCCCCCCCCCO)O
• SMILES (Isomeric): C1=C(C=C(C=C1O)O)CC(CCCCCCCCCCCO)O
• InChI: InChI=1S/C19H32O4/c20-11-9-7-5-3-1-2-4-6-8-10-17(21)12-16-13-18(22)15-19(23)14-16/h13-15,17,20-23H,1-12H2
• InChI Key: ICPNWGPSZHZHLR-UHFFFAOYSA-N
• Popularity: 0 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: 4.80
• Atomic LogP (AlogP): 3.89
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9270	92.70%
Caco-2	-	0.6004	60.04%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8431	84.31%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9141	91.41%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8292	82.92%
BSEP inhibitior	-	0.7607	76.07%
P-glycoprotein inhibitior	-	0.8551	85.51%
P-glycoprotein substrate	-	0.8726	87.26%
CYP3A4 substrate	-	0.6117	61.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3966	39.66%
CYP3A4 inhibition	-	0.5476	54.76%
CYP2C9 inhibition	-	0.8416	84.16%
CYP2C19 inhibition	-	0.7940	79.40%
CYP2D6 inhibition	-	0.8884	88.84%
CYP1A2 inhibition	-	0.7710	77.10%
CYP2C8 inhibition	-	0.8117	81.17%
CYP inhibitory promiscuity	-	0.8519	85.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.7449	74.49%
Eye corrosion	-	0.9731	97.31%
Eye irritation	+	0.6206	62.06%
Skin irritation	-	0.6476	64.76%
Skin corrosion	-	0.9595	95.95%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8910	89.10%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5470	54.70%
skin sensitisation	-	0.7074	70.74%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.6164	61.64%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4749	47.49%
Acute Oral Toxicity (c)	III	0.7562	75.62%
Estrogen receptor binding	+	0.7412	74.12%
Androgen receptor binding	+	0.5684	56.84%
Thyroid receptor binding	+	0.7255	72.55%
Glucocorticoid receptor binding	+	0.6446	64.46%
Aromatase binding	-	0.5876	58.76%
PPAR gamma	+	0.8668	86.68%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7132	71.32%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.16%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.28%	97.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.08%	94.45%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.07%	97.29%
CHEMBL4581	P52732	Kinesin-like protein 1	81.45%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.50%	95.89%

Plants that contains it

• Ononis viscosa

Cross-Links

• PubChem: 162890577
• LOTUS: LTS0114618
• wikiData: Q105111109