3-Acetyloxy-9,10,16-trihydroxyhexadecanoic acid

Details

• Internal ID: 79ff2e21-fbd2-43c3-af09-55db4e4ca317
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid
• SMILES (Canonical): CC(=O)OC(CCCCCC(C(CCCCCCO)O)O)CC(=O)O
• SMILES (Isomeric): CC(=O)OC(CCCCCC(C(CCCCCCO)O)O)CC(=O)O
• InChI: InChI=1S/C18H34O7/c1-14(20)25-15(13-18(23)24)9-5-4-7-11-17(22)16(21)10-6-2-3-8-12-19/h15-17,19,21-22H,2-13H2,1H3,(H,23,24)
• InChI Key: BCSLIHBDUIHHTK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₇
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.23045342 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6119	61.19%
Caco-2	-	0.7291	72.91%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8989	89.89%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.6358	63.58%
P-glycoprotein inhibitior	-	0.7738	77.38%
P-glycoprotein substrate	-	0.8510	85.10%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8744	87.44%
CYP3A4 inhibition	-	0.8437	84.37%
CYP2C9 inhibition	-	0.8721	87.21%
CYP2C19 inhibition	-	0.9204	92.04%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.8367	83.67%
CYP2C8 inhibition	-	0.9373	93.73%
CYP inhibitory promiscuity	-	0.9794	97.94%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7543	75.43%
Eye corrosion	-	0.9609	96.09%
Eye irritation	-	0.7422	74.22%
Skin irritation	-	0.9167	91.67%
Skin corrosion	-	0.9834	98.34%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4482	44.82%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5634	56.34%
skin sensitisation	-	0.9353	93.53%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	0.9497	94.97%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6822	68.22%
Acute Oral Toxicity (c)	IV	0.6914	69.14%
Estrogen receptor binding	+	0.5712	57.12%
Androgen receptor binding	-	0.5793	57.93%
Thyroid receptor binding	+	0.6658	66.58%
Glucocorticoid receptor binding	-	0.4657	46.57%
Aromatase binding	-	0.6101	61.01%
PPAR gamma	+	0.5875	58.75%
Honey bee toxicity	-	0.9162	91.62%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.5465	54.65%

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	96.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.55%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.14%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.32%	97.29%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.61%	95.50%
CHEMBL3776	Q14790	Caspase-8	83.64%	97.06%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.77%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.64%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.11%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.60%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.05%	94.45%

Plants that contains it

• Rhabdodendron macrophyllum

Cross-Links

• PubChem: 163015444
• LOTUS: LTS0008449
• wikiData: Q104923621