(11S)-11-hydroxy-9,15,16-trioxooctadecanoic acid

Details

• Internal ID: 33f254d0-412a-414a-89ac-2dee3a82a7cf
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (11S)-11-hydroxy-9,15,16-trioxooctadecanoic acid
• SMILES (Canonical): CCC(=O)C(=O)CCCC(CC(=O)CCCCCCCC(=O)O)O
• SMILES (Isomeric): CCC(=O)C(=O)CCC[C@@H](CC(=O)CCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H30O6/c1-2-16(21)17(22)11-8-10-15(20)13-14(19)9-6-4-3-5-7-12-18(23)24/h15,20H,2-13H2,1H3,(H,23,24)/t15-/m0/s1
• InChI Key: DRPDZKNSZVIOQR-HNNXBMFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₆
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.20423867 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7907	79.07%
Caco-2	+	0.4906	49.06%
Blood Brain Barrier	-	0.7446	74.46%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8683	86.83%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7951	79.51%
P-glycoprotein inhibitior	-	0.7652	76.52%
P-glycoprotein substrate	-	0.7708	77.08%
CYP3A4 substrate	-	0.5602	56.02%
CYP2C9 substrate	-	0.5969	59.69%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.9346	93.46%
CYP2C9 inhibition	-	0.9174	91.74%
CYP2C19 inhibition	-	0.9363	93.63%
CYP2D6 inhibition	-	0.9415	94.15%
CYP1A2 inhibition	-	0.8630	86.30%
CYP2C8 inhibition	-	0.9053	90.53%
CYP inhibitory promiscuity	-	0.9818	98.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8235	82.35%
Carcinogenicity (trinary)	Non-required	0.6947	69.47%
Eye corrosion	-	0.6265	62.65%
Eye irritation	+	0.8058	80.58%
Skin irritation	-	0.7917	79.17%
Skin corrosion	-	0.9087	90.87%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4033	40.33%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9191	91.91%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.8338	83.38%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6594	65.94%
Acute Oral Toxicity (c)	IV	0.5110	51.10%
Estrogen receptor binding	+	0.6248	62.48%
Androgen receptor binding	-	0.6974	69.74%
Thyroid receptor binding	+	0.5586	55.86%
Glucocorticoid receptor binding	-	0.4660	46.60%
Aromatase binding	-	0.7803	78.03%
PPAR gamma	+	0.6313	63.13%
Honey bee toxicity	-	0.9412	94.12%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.6843	68.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.52%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.10%	95.17%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	85.65%	92.26%
CHEMBL4040	P28482	MAP kinase ERK2	85.40%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.86%	97.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.15%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.91%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.57%	91.11%

Plants that contains it

• Sambucus nigra

Cross-Links

• PubChem: 162858188
• LOTUS: LTS0099485
• wikiData: Q104987567