Grycerol 2-O-fucopyranoside

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	c6269904-af4e-4d2f-a0da-c83675c2ca29
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name	(2R,3S,4R,5S,6S)-2-(1,3-dihydroxypropan-2-yloxy)-6-methyloxane-3,4,5-triol
SMILES (Canonical)	CC1C(C(C(C(O1)OC(CO)CO)O)O)O
SMILES (Isomeric)	C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC(CO)CO)O)O)O
InChI	InChI=1S/C9H18O7/c1-4-6(12)7(13)8(14)9(15-4)16-5(2-10)3-11/h4-14H,2-3H2,1H3/t4-,6+,7+,8-,9-/m0/s1
InChI Key	ZVTDSJFUFCKPJJ-VDTAYCBBSA-N
Popularity	2 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₉H₁₈O₇
Molecular Weight	238.23 g/mol
Exact Mass	238.10525291 g/mol
Topological Polar Surface Area (TPSA)	120.00 Å²
XlogP	-2.90
Atomic LogP (AlogP)	-2.82
H-Bond Acceptor	7
H-Bond Donor	5
Rotatable Bonds	4

Synonyms

Top

glycerol 2-O-alpha-l-fucopyranoside

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8941	89.41%
Caco-2	-	0.8357	83.57%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7662	76.62%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9451	94.51%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9621	96.21%
P-glycoprotein inhibitior	-	0.9381	93.81%
P-glycoprotein substrate	-	0.9519	95.19%
CYP3A4 substrate	-	0.5755	57.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8487	84.87%
CYP3A4 inhibition	-	0.9797	97.97%
CYP2C9 inhibition	-	0.9716	97.16%
CYP2C19 inhibition	-	0.9419	94.19%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	-	0.9562	95.62%
CYP2C8 inhibition	-	0.9551	95.51%
CYP inhibitory promiscuity	-	0.9424	94.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6737	67.37%
Eye corrosion	-	0.9852	98.52%
Eye irritation	-	0.9539	95.39%
Skin irritation	-	0.8663	86.63%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.5854	58.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6518	65.18%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	-	0.6822	68.22%
skin sensitisation	-	0.9307	93.07%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6643	66.43%
Acute Oral Toxicity (c)	IV	0.5384	53.84%
Estrogen receptor binding	-	0.7851	78.51%
Androgen receptor binding	-	0.8616	86.16%
Thyroid receptor binding	+	0.6165	61.65%
Glucocorticoid receptor binding	-	0.5092	50.92%
Aromatase binding	-	0.5804	58.04%
PPAR gamma	-	0.6691	66.91%
Honey bee toxicity	-	0.8595	85.95%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	-	0.9305	93.05%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	94.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.84%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.22%	97.36%
CHEMBL2581	P07339	Cathepsin D	84.52%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	83.19%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.65%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.94%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	81.80%	94.73%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Anethum graveolens

Artemisia dracunculus

Colchicum macedonicum