Hydroxydocosenoic acid

Details

• Internal ID: 3e46aac5-dac6-4fe0-a6e3-082193fd4a4f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids
• IUPAC Name: 2-hydroxydocos-2-enoic acid
• InChI: InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h20,23H,2-19H2,1H3,(H,24,25)
• InChI Key: HNDJQQFZKKYMGO-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₄₂O₃
• Molecular Weight: 354.60 g/mol
• Exact Mass: 354.31339520 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 7.55
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9728	97.28%
Caco-2	-	0.6314	63.14%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6654	66.54%
OATP2B1 inhibitior	-	0.8519	85.19%
OATP1B1 inhibitior	+	0.8688	86.88%
OATP1B3 inhibitior	+	0.9039	90.39%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8312	83.12%
P-glycoprotein inhibitior	-	0.7710	77.10%
P-glycoprotein substrate	-	0.9532	95.32%
CYP3A4 substrate	-	0.6977	69.77%
CYP2C9 substrate	+	0.6091	60.91%
CYP2D6 substrate	-	0.9075	90.75%
CYP3A4 inhibition	-	0.9452	94.52%
CYP2C9 inhibition	-	0.8161	81.61%
CYP2C19 inhibition	-	0.8687	86.87%
CYP2D6 inhibition	-	0.8766	87.66%
CYP1A2 inhibition	+	0.5129	51.29%
CYP2C8 inhibition	-	0.9187	91.87%
CYP inhibitory promiscuity	-	0.8379	83.79%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7442	74.42%
Carcinogenicity (trinary)	Non-required	0.6340	63.40%
Eye corrosion	-	0.6541	65.41%
Eye irritation	+	0.9036	90.36%
Skin irritation	-	0.6076	60.76%
Skin corrosion	-	0.9154	91.54%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3690	36.90%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5321	53.21%
skin sensitisation	+	0.7022	70.22%
Respiratory toxicity	-	0.9333	93.33%
Reproductive toxicity	-	0.6699	66.99%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4892	48.92%
Acute Oral Toxicity (c)	III	0.5451	54.51%
Estrogen receptor binding	-	0.6357	63.57%
Androgen receptor binding	-	0.7450	74.50%
Thyroid receptor binding	+	0.6555	65.55%
Glucocorticoid receptor binding	-	0.5303	53.03%
Aromatase binding	-	0.6480	64.80%
PPAR gamma	+	0.6870	68.70%
Honey bee toxicity	-	0.9949	99.49%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7277	72.77%
Fish aquatic toxicity	+	0.9872	98.72%

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	93.94%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.51%	92.08%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	89.37%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.13%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	87.24%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.52%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.89%	96.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.52%	91.81%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.18%	92.86%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.30%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.54%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.04%	85.94%

Plants that contains it

• Allamanda cathartica

Cross-Links

• PubChem: 85610719
• LOTUS: LTS0186531
• wikiData: Q105030811