CID 54684785

Details

• Internal ID: b48813a2-17a4-4532-b0aa-6fa66e4816e2
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-hydroxy-2-(hydroxymethyl)-4-tetradecanoyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O
• SMILES (Isomeric): CCCCCCCCCCCCCC(=O)C1=C(C(OC1=O)CO)O
• InChI: InChI=1S/C19H32O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-15(21)17-18(22)16(14-20)24-19(17)23/h16,20,22H,2-14H2,1H3
• InChI Key: UZLIDCIQVRHKOP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₅
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.22497412 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 3.99
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8754	87.54%
Caco-2	-	0.5551	55.51%
Blood Brain Barrier	-	0.5072	50.72%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7983	79.83%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.7810	78.10%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.8412	84.12%
OCT2 inhibitior	-	0.5820	58.20%
BSEP inhibitior	-	0.5322	53.22%
P-glycoprotein inhibitior	-	0.7908	79.08%
P-glycoprotein substrate	-	0.7818	78.18%
CYP3A4 substrate	-	0.5445	54.45%
CYP2C9 substrate	-	0.8018	80.18%
CYP2D6 substrate	-	0.8858	88.58%
CYP3A4 inhibition	-	0.7974	79.74%
CYP2C9 inhibition	-	0.8535	85.35%
CYP2C19 inhibition	-	0.7470	74.70%
CYP2D6 inhibition	-	0.8798	87.98%
CYP1A2 inhibition	-	0.7590	75.90%
CYP2C8 inhibition	-	0.8844	88.44%
CYP inhibitory promiscuity	-	0.8723	87.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7060	70.60%
Eye corrosion	-	0.9871	98.71%
Eye irritation	+	0.7318	73.18%
Skin irritation	-	0.5491	54.91%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	-	0.9037	90.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4189	41.89%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5589	55.89%
skin sensitisation	-	0.9176	91.76%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.7187	71.87%
Acute Oral Toxicity (c)	III	0.5870	58.70%
Estrogen receptor binding	-	0.6131	61.31%
Androgen receptor binding	-	0.4847	48.47%
Thyroid receptor binding	+	0.6329	63.29%
Glucocorticoid receptor binding	+	0.5978	59.78%
Aromatase binding	-	0.7318	73.18%
PPAR gamma	+	0.6536	65.36%
Honey bee toxicity	-	0.9824	98.24%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7038	70.38%
Fish aquatic toxicity	+	0.9636	96.36%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	700 nM; 4.5 nM	IC50; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.45%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.69%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.99%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.87%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.61%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.34%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	84.44%	98.03%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.22%	91.81%
CHEMBL230	P35354	Cyclooxygenase-2	83.65%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.98%	92.08%
CHEMBL5255	O00206	Toll-like receptor 4	80.69%	92.50%
CHEMBL2996	Q05655	Protein kinase C delta	80.60%	97.79%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.32%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54684785
• LOTUS: LTS0159570
• wikiData: Q105282285