2-(10-Hydroxydec-8-en-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 05b46a1d-608f-40a8-8a0b-dd2540bf6cfd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-(10-hydroxydec-8-en-4,6-diynoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C(CC#CC#CC=CCO)COC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C(CC#CC#CC=CCO)COC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C16H22O7/c17-9-7-5-3-1-2-4-6-8-10-22-16-15(21)14(20)13(19)12(11-18)23-16/h5,7,12-21H,6,8-11H2
• InChI Key: ZAHYJZSMWIWHDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₇
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.13655304 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.86
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9399	93.99%
Caco-2	-	0.8593	85.93%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7830	78.30%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8626	86.26%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9267	92.67%
P-glycoprotein inhibitior	-	0.8315	83.15%
P-glycoprotein substrate	-	0.8963	89.63%
CYP3A4 substrate	+	0.5835	58.35%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	-	0.8278	82.78%
CYP3A4 inhibition	-	0.9099	90.99%
CYP2C9 inhibition	-	0.8882	88.82%
CYP2C19 inhibition	-	0.8352	83.52%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9210	92.10%
CYP2C8 inhibition	-	0.6332	63.32%
CYP inhibitory promiscuity	-	0.8846	88.46%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6507	65.07%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.9679	96.79%
Skin irritation	-	0.8261	82.61%
Skin corrosion	-	0.9410	94.10%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6591	65.91%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8072	80.72%
skin sensitisation	-	0.8758	87.58%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.4768	47.68%
Acute Oral Toxicity (c)	IV	0.4836	48.36%
Estrogen receptor binding	+	0.5736	57.36%
Androgen receptor binding	-	0.5215	52.15%
Thyroid receptor binding	+	0.6917	69.17%
Glucocorticoid receptor binding	-	0.4946	49.46%
Aromatase binding	-	0.4900	49.00%
PPAR gamma	+	0.7065	70.65%
Honey bee toxicity	-	0.7084	70.84%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.8511	85.11%

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	91.78%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.13%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.49%	96.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.10%	97.47%
CHEMBL3589	P55263	Adenosine kinase	83.91%	98.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.85%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	83.36%	99.43%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.48%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.29%	95.89%

Plants that contains it

• Bidens parviflora

Cross-Links

• PubChem: 85068794
• LOTUS: LTS0219506
• wikiData: Q105369878