(E)-10-(beta-D-Glucopyranosyloxy)-2-decenoic acid

Details

• Internal ID: f40fe0cb-b9cf-4db9-b81a-38e363ba75ea
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: (E)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-2-enoic acid
• SMILES (Canonical): C(CCCC=CC(=O)O)CCCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C(CCC/C=C/C(=O)O)CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C16H28O8/c17-10-11-13(20)14(21)15(22)16(24-11)23-9-7-5-3-1-2-4-6-8-12(18)19/h6,8,11,13-17,20-22H,1-5,7,9-10H2,(H,18,19)/b8-6+/t11-,13-,14+,15-,16-/m1/s1
• InChI Key: QYNWESBWDKZIQP-JOYZZRKCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₈
• Molecular Weight: 348.39 g/mol
• Exact Mass: 348.17841785 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -0.22
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8633	86.33%
Caco-2	-	0.8567	85.67%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8710	87.10%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.8759	87.59%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8005	80.05%
P-glycoprotein inhibitior	-	0.8660	86.60%
P-glycoprotein substrate	-	0.9658	96.58%
CYP3A4 substrate	+	0.5289	52.89%
CYP2C9 substrate	-	0.8013	80.13%
CYP2D6 substrate	-	0.8795	87.95%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.9142	91.42%
CYP2C19 inhibition	-	0.8457	84.57%
CYP2D6 inhibition	-	0.9319	93.19%
CYP1A2 inhibition	-	0.9329	93.29%
CYP2C8 inhibition	-	0.7663	76.63%
CYP inhibitory promiscuity	-	0.9555	95.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7530	75.30%
Eye corrosion	-	0.9792	97.92%
Eye irritation	-	0.8946	89.46%
Skin irritation	-	0.8589	85.89%
Skin corrosion	-	0.9699	96.99%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6627	66.27%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.9000	90.00%
skin sensitisation	-	0.8917	89.17%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6712	67.12%
Acute Oral Toxicity (c)	IV	0.4937	49.37%
Estrogen receptor binding	-	0.5847	58.47%
Androgen receptor binding	-	0.5586	55.86%
Thyroid receptor binding	+	0.5361	53.61%
Glucocorticoid receptor binding	-	0.5888	58.88%
Aromatase binding	-	0.5386	53.86%
PPAR gamma	+	0.7167	71.67%
Honey bee toxicity	-	0.8532	85.32%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6545	65.45%
Fish aquatic toxicity	-	0.5365	53.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.27%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.03%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.01%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	85.68%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.48%	96.00%

Plants that contains it

• Anodendron affine
• Cedrela salvadorensis
• Galium latoramosum
• Garcinia gummi-gutta
• Hertia cheirifolia
• Licaria chrysophylla
• Ormosia hosiei
• Ornithoglossum viride
• Petasites radiatus
• Schizanthus tricolor
• Sphaeranthus confertifolius

Cross-Links

• PubChem: 101431890
• NPASS: NPC270165
• LOTUS: LTS0238731
• wikiData: Q105230280