5-(2-Hydroxyheptadecyl)benzene-1,3-diol

Details

• Internal ID: 0d81a32e-9d45-4f51-b139-7b77f7f0e3a7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 5-(2-hydroxyheptadecyl)benzene-1,3-diol
• SMILES (Canonical): CCCCCCCCCCCCCCCC(CC1=CC(=CC(=C1)O)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(CC1=CC(=CC(=C1)O)O)O
• InChI: InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)16-20-17-22(25)19-23(26)18-20/h17-19,21,24-26H,2-16H2,1H3
• InChI Key: SYXSPGMNIUYYGF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₀O₃
• Molecular Weight: 364.60 g/mol
• Exact Mass: 364.29774513 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 6.48
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	-	0.5591	55.91%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.7359	73.59%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8941	89.41%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6314	63.14%
P-glycoprotein inhibitior	-	0.8031	80.31%
P-glycoprotein substrate	-	0.7394	73.94%
CYP3A4 substrate	-	0.6018	60.18%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	+	0.4313	43.13%
CYP3A4 inhibition	+	0.7395	73.95%
CYP2C9 inhibition	-	0.7286	72.86%
CYP2C19 inhibition	-	0.6346	63.46%
CYP2D6 inhibition	-	0.8318	83.18%
CYP1A2 inhibition	-	0.5997	59.97%
CYP2C8 inhibition	-	0.7439	74.39%
CYP inhibitory promiscuity	-	0.6382	63.82%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8311	83.11%
Carcinogenicity (trinary)	Non-required	0.6834	68.34%
Eye corrosion	-	0.9148	91.48%
Eye irritation	+	0.7176	71.76%
Skin irritation	+	0.6601	66.01%
Skin corrosion	-	0.5237	52.37%
Ames mutagenesis	-	0.9300	93.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7120	71.20%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.5162	51.62%
skin sensitisation	+	0.5444	54.44%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5221	52.21%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4710	47.10%
Acute Oral Toxicity (c)	III	0.7496	74.96%
Estrogen receptor binding	+	0.6396	63.96%
Androgen receptor binding	+	0.5684	56.84%
Thyroid receptor binding	+	0.6829	68.29%
Glucocorticoid receptor binding	+	0.5406	54.06%
Aromatase binding	-	0.6967	69.67%
PPAR gamma	+	0.7822	78.22%
Honey bee toxicity	-	0.9862	98.62%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6529	65.29%
Fish aquatic toxicity	+	0.9557	95.57%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.15%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.98%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.21%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.52%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.15%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.57%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.56%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.89%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.26%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.07%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	82.01%	98.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.79%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.34%	92.86%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	80.27%	97.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15775325
• LOTUS: LTS0228035
• wikiData: Q105263856