2-Methylpropyl 6-O-D-apio-beta-D-furanosyl-beta-D-glucopyranoside

Details

• Internal ID: 67f11651-36ce-4a51-9eb5-0ce6501ee02a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-methylpropoxy)oxane-3,4,5-triol
• SMILES (Canonical): CC(C)COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O
• SMILES (Isomeric): CC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O
• InChI: InChI=1S/C15H28O10/c1-7(2)3-22-13-11(19)10(18)9(17)8(25-13)4-23-14-12(20)15(21,5-16)6-24-14/h7-14,16-21H,3-6H2,1-2H3/t8-,9-,10+,11-,12+,13-,14-,15-/m1/s1
• InChI Key: AXXBLYJFVYELTA-DEQRYCOSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₁₀
• Molecular Weight: 368.38 g/mol
• Exact Mass: 368.16824709 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -3.08
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8728	87.28%
Caco-2	-	0.7961	79.61%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7324	73.24%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9329	93.29%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9393	93.93%
P-glycoprotein inhibitior	-	0.8659	86.59%
P-glycoprotein substrate	-	0.8308	83.08%
CYP3A4 substrate	+	0.5608	56.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8601	86.01%
CYP3A4 inhibition	-	0.9697	96.97%
CYP2C9 inhibition	-	0.9241	92.41%
CYP2C19 inhibition	-	0.9092	90.92%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.9233	92.33%
CYP2C8 inhibition	-	0.8894	88.94%
CYP inhibitory promiscuity	-	0.9516	95.16%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6379	63.79%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9351	93.51%
Skin irritation	-	0.8592	85.92%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5107	51.07%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8953	89.53%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	-	0.6018	60.18%
Acute Oral Toxicity (c)	III	0.5511	55.11%
Estrogen receptor binding	+	0.5436	54.36%
Androgen receptor binding	-	0.6630	66.30%
Thyroid receptor binding	+	0.7417	74.17%
Glucocorticoid receptor binding	-	0.5216	52.16%
Aromatase binding	+	0.7919	79.19%
PPAR gamma	+	0.5599	55.99%
Honey bee toxicity	-	0.8689	86.89%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7750	77.50%
Fish aquatic toxicity	-	0.6783	67.83%

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	98.68%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.61%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.87%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.63%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.26%	94.45%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.75%	96.47%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.59%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.24%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.57%	95.89%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.49%	92.32%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.66%	96.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.86%	98.75%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.12%	97.47%

Plants that contains it

• Beaucarnea recurvata
• Centaurea arenaria
• Cotylelobium scabriusculum
• Cratystylis conocephala
• Diospyros abyssinica
• Diospyros elliptifolia
• Diospyros malabarica
• Gutenbergia cordifolia
• Mikania scandens
• Phyllodium pulchellum
• Scorzonera hispanica
• Trapa natans var. japonica

Cross-Links

• PubChem: 101109242
• NPASS: NPC296025
• LOTUS: LTS0132893
• wikiData: Q104920870