10-(beta-D-Glucopyranosyloxy)decanoic acid

Details

• Internal ID: e783510b-8e79-4ec1-ad9e-6f8c583cdee8
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: 10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
• SMILES (Canonical): C(CCCCC(=O)O)CCCCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C(CCCCC(=O)O)CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C16H30O8/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/h11,13-17,20-22H,1-10H2,(H,18,19)/t11-,13-,14+,15-,16-/m1/s1
• InChI Key: YVKZCBAGQKELGQ-YMILTQATSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₈
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.19406791 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.01
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

• 10-(beta-D-Glucopyranosyloxy)decanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8930	89.30%
Caco-2	-	0.8775	87.75%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8646	86.46%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8098	80.98%
P-glycoprotein inhibitior	-	0.8704	87.04%
P-glycoprotein substrate	-	0.9787	97.87%
CYP3A4 substrate	-	0.5197	51.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.9656	96.56%
CYP2C9 inhibition	-	0.9318	93.18%
CYP2C19 inhibition	-	0.8960	89.60%
CYP2D6 inhibition	-	0.9432	94.32%
CYP1A2 inhibition	-	0.9444	94.44%
CYP2C8 inhibition	-	0.8902	89.02%
CYP inhibitory promiscuity	-	0.9843	98.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7601	76.01%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.8261	82.61%
Skin irritation	-	0.8612	86.12%
Skin corrosion	-	0.9686	96.86%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6662	66.62%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.8199	81.99%
skin sensitisation	-	0.9266	92.66%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7011	70.11%
Acute Oral Toxicity (c)	IV	0.5291	52.91%
Estrogen receptor binding	-	0.8206	82.06%
Androgen receptor binding	-	0.7375	73.75%
Thyroid receptor binding	-	0.5254	52.54%
Glucocorticoid receptor binding	-	0.6469	64.69%
Aromatase binding	-	0.6586	65.86%
PPAR gamma	-	0.4909	49.09%
Honey bee toxicity	-	0.8936	89.36%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7869	78.69%
Fish aquatic toxicity	-	0.8166	81.66%

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	96.14%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.07%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.89%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.56%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	87.28%	92.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.16%	97.86%
CHEMBL2581	P07339	Cathepsin D	83.29%	98.95%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	83.28%	98.00%

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: 23659792
• NPASS: NPC259903
• LOTUS: LTS0110125
• wikiData: Q105365486