(14-Hexyl-19,20-dihydroxy-3-oxo-2,15,17-trioxabicyclo[14.4.0]icosan-18-yl)methyl acetate

Details

• Internal ID: 0e5badff-63d1-4d2e-a3f5-71842cbfd82a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (14-hexyl-19,20-dihydroxy-3-oxo-2,15,17-trioxabicyclo[14.4.0]icosan-18-yl)methyl acetate
• SMILES (Canonical): CCCCCCC1CCCCCCCCCCC(=O)OC2C(C(C(OC2O1)COC(=O)C)O)O
• SMILES (Isomeric): CCCCCCC1CCCCCCCCCCC(=O)OC2C(C(C(OC2O1)COC(=O)C)O)O
• InChI: InChI=1S/C26H46O8/c1-3-4-5-12-15-20-16-13-10-8-6-7-9-11-14-17-22(28)34-25-24(30)23(29)21(18-31-19(2)27)33-26(25)32-20/h20-21,23-26,29-30H,3-18H2,1-2H3
• InChI Key: RHINCMOOOOWDBZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₆O₈
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.31926842 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.18
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5619	56.19%
Caco-2	-	0.7283	72.83%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8824	88.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8328	83.28%
OATP1B3 inhibitior	+	0.8821	88.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4695	46.95%
P-glycoprotein inhibitior	-	0.5774	57.74%
P-glycoprotein substrate	-	0.7152	71.52%
CYP3A4 substrate	+	0.6286	62.86%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.7964	79.64%
CYP2C9 inhibition	-	0.9254	92.54%
CYP2C19 inhibition	-	0.8360	83.60%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.8398	83.98%
CYP2C8 inhibition	-	0.6118	61.18%
CYP inhibitory promiscuity	-	0.9835	98.35%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7241	72.41%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8657	86.57%
Skin irritation	-	0.8092	80.92%
Skin corrosion	-	0.9560	95.60%
Ames mutagenesis	-	0.7378	73.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5124	51.24%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5021	50.21%
skin sensitisation	-	0.9253	92.53%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6701	67.01%
Acute Oral Toxicity (c)	III	0.5708	57.08%
Estrogen receptor binding	+	0.6080	60.80%
Androgen receptor binding	-	0.6617	66.17%
Thyroid receptor binding	-	0.6137	61.37%
Glucocorticoid receptor binding	-	0.4838	48.38%
Aromatase binding	-	0.5713	57.13%
PPAR gamma	+	0.5388	53.88%
Honey bee toxicity	-	0.9304	93.04%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.6970	69.70%
Fish aquatic toxicity	+	0.9426	94.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.54%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.30%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.52%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.86%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	91.35%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.26%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.93%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.87%	97.09%
CHEMBL5957	P21589	5'-nucleotidase	86.88%	97.78%
CHEMBL340	P08684	Cytochrome P450 3A4	86.72%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.69%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.62%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.31%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.39%	97.79%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.10%	83.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.90%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.83%	95.89%
CHEMBL1968	P07099	Epoxide hydrolase 1	83.68%	98.57%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	83.60%	92.68%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.95%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	82.92%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.84%	93.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.46%	91.81%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.72%	90.24%
CHEMBL2514	O95665	Neurotensin receptor 2	80.47%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.29%	96.38%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.16%	96.77%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.12%	93.04%

Plants that contains it

• Silene gallica

Cross-Links

• PubChem: 163102762
• LOTUS: LTS0115632
• wikiData: Q105236405