2-[2-Deca-2,8-dien-4,6-diynoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 693ee646-4a7b-4dcc-8fe2-b1a89e4ad16a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 2-[2-deca-2,8-dien-4,6-diynoxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC=CC#CC#CC=CCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CC=CC#CC#CC=CCOC1C(C(C(C(O1)CO)O)O)OC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C22H30O11/c1-2-3-4-5-6-7-8-9-10-30-22-20(18(28)16(26)14(12-24)32-22)33-21-19(29)17(27)15(25)13(11-23)31-21/h2-3,8-9,13-29H,10-12H2,1H3
• InChI Key: KCHIICSPISZNAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₁₁
• Molecular Weight: 470.50 g/mol
• Exact Mass: 470.17881177 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -3.23
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9486	94.86%
Caco-2	-	0.8803	88.03%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.9000	90.00%
Subcellular localzation	Mitochondria	0.7285	72.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8457	84.57%
OATP1B3 inhibitior	+	0.9662	96.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6192	61.92%
P-glycoprotein inhibitior	-	0.6379	63.79%
P-glycoprotein substrate	-	0.8861	88.61%
CYP3A4 substrate	+	0.5824	58.24%
CYP2C9 substrate	-	0.6172	61.72%
CYP2D6 substrate	-	0.8485	84.85%
CYP3A4 inhibition	-	0.9314	93.14%
CYP2C9 inhibition	-	0.9411	94.11%
CYP2C19 inhibition	-	0.8916	89.16%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.9329	93.29%
CYP2C8 inhibition	-	0.7650	76.50%
CYP inhibitory promiscuity	-	0.7452	74.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6165	61.65%
Eye corrosion	-	0.9899	98.99%
Eye irritation	-	0.9618	96.18%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9529	95.29%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.8877	88.77%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.8537	85.37%
skin sensitisation	-	0.9166	91.66%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	-	0.5935	59.35%
Acute Oral Toxicity (c)	III	0.4438	44.38%
Estrogen receptor binding	+	0.6514	65.14%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5533	55.33%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.7652	76.52%
PPAR gamma	+	0.7349	73.49%
Honey bee toxicity	-	0.6803	68.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.6580	65.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	93.27%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.46%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.63%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.16%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.30%	99.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.04%	95.58%
CHEMBL3401	O75469	Pregnane X receptor	86.03%	94.73%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	84.12%	97.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.36%	96.00%

Plants that contains it

• Aster yunnanensis
• Coleus sanguineus

Cross-Links

• PubChem: 162929378
• LOTUS: LTS0108799
• wikiData: Q105125626