2-[[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-oct-1-en-3-yloxyoxane-3,4,5-triol

Details

• Internal ID: 64e2390f-88ee-414f-89e1-502a086be0db
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-oct-1-en-3-yloxyoxane-3,4,5-triol
• SMILES (Canonical): CCCCCC(C=C)OC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O
• SMILES (Isomeric): CCCCCC(C=C)OC1C(C(C(C(O1)COC2C(C(C(O2)CO)O)O)O)O)O
• InChI: InChI=1S/C19H34O10/c1-3-5-6-7-10(4-2)27-19-17(25)15(23)14(22)12(29-19)9-26-18-16(24)13(21)11(8-20)28-18/h4,10-25H,2-3,5-9H2,1H3
• InChI Key: MIIBYTMMCOBBBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₁₀
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.21519728 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.60
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6882	68.82%
Caco-2	-	0.8203	82.03%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6862	68.62%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8546	85.46%
P-glycoprotein inhibitior	-	0.8133	81.33%
P-glycoprotein substrate	-	0.8382	83.82%
CYP3A4 substrate	+	0.5620	56.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8353	83.53%
CYP3A4 inhibition	-	0.8268	82.68%
CYP2C9 inhibition	-	0.8593	85.93%
CYP2C19 inhibition	-	0.7694	76.94%
CYP2D6 inhibition	-	0.9064	90.64%
CYP1A2 inhibition	-	0.8212	82.12%
CYP2C8 inhibition	-	0.6950	69.50%
CYP inhibitory promiscuity	-	0.7752	77.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6591	65.91%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.9645	96.45%
Skin irritation	-	0.7160	71.60%
Skin corrosion	-	0.9346	93.46%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7508	75.08%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8832	88.32%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6447	64.47%
Estrogen receptor binding	-	0.5590	55.90%
Androgen receptor binding	-	0.6557	65.57%
Thyroid receptor binding	-	0.4899	48.99%
Glucocorticoid receptor binding	-	0.5366	53.66%
Aromatase binding	+	0.7226	72.26%
PPAR gamma	+	0.5585	55.85%
Honey bee toxicity	-	0.8286	82.86%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6220	62.20%
Fish aquatic toxicity	+	0.8728	87.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.45%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.25%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.61%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	93.43%	85.94%
CHEMBL2581	P07339	Cathepsin D	93.32%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.82%	91.11%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.14%	92.86%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.19%	96.61%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.10%	97.29%
CHEMBL3401	O75469	Pregnane X receptor	88.80%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.05%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.37%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.72%	97.79%
CHEMBL1907	P15144	Aminopeptidase N	84.26%	93.31%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.19%	91.81%
CHEMBL226	P30542	Adenosine A1 receptor	83.98%	95.93%
CHEMBL1977	P11473	Vitamin D receptor	83.14%	99.43%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.54%	92.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.42%	96.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.08%	95.50%
CHEMBL2885	P07451	Carbonic anhydrase III	81.99%	87.45%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.73%	92.32%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.96%	95.89%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.96%	82.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.46%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.41%	100.00%

Plants that contains it

• Phyllagathis rotundifolia

Cross-Links

• PubChem: 85346794
• LOTUS: LTS0119054
• wikiData: Q105164800