[(2S,4S)-2-methyl-6-oxooxan-4-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Details

• Internal ID: 17c80f37-8154-4337-9da0-179a0b6891e2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2S,4S)-2-methyl-6-oxooxan-4-yl] 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• InChI: InChI=1S/C19H24O10/c1-9-6-12(7-14(21)26-9)27-18(25)10-2-4-11(5-3-10)28-19-17(24)16(23)15(22)13(8-20)29-19/h2-5,9,12-13,15-17,19-20,22-24H,6-8H2,1H3/t9-,12-,13+,15+,16-,17+,19+/m0/s1
• InChI Key: JHARDAIYMHRPKW-FLAVABDJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₁₀
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.13694696 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.88
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8288	82.88%
Caco-2	-	0.7984	79.84%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7724	77.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9278	92.78%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9038	90.38%
P-glycoprotein inhibitior	-	0.7319	73.19%
P-glycoprotein substrate	-	0.8202	82.02%
CYP3A4 substrate	+	0.5936	59.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.8720	87.20%
CYP2C9 inhibition	-	0.8751	87.51%
CYP2C19 inhibition	-	0.9145	91.45%
CYP2D6 inhibition	-	0.9486	94.86%
CYP1A2 inhibition	-	0.8952	89.52%
CYP2C8 inhibition	-	0.6133	61.33%
CYP inhibitory promiscuity	-	0.9066	90.66%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6993	69.93%
Eye corrosion	-	0.9930	99.30%
Eye irritation	-	0.8974	89.74%
Skin irritation	-	0.8507	85.07%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5329	53.29%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.7284	72.84%
skin sensitisation	-	0.8930	89.30%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6474	64.74%
Acute Oral Toxicity (c)	III	0.7007	70.07%
Estrogen receptor binding	+	0.5432	54.32%
Androgen receptor binding	-	0.5471	54.71%
Thyroid receptor binding	-	0.6580	65.80%
Glucocorticoid receptor binding	-	0.4819	48.19%
Aromatase binding	+	0.5431	54.31%
PPAR gamma	-	0.6192	61.92%
Honey bee toxicity	-	0.8369	83.69%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8783	87.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	96.68%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.09%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.54%	99.17%
CHEMBL4208	P20618	Proteasome component C5	91.90%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.56%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	89.51%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.23%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.91%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.58%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.56%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.04%	94.00%

Plants that contains it

• Bergenia pacumbis

Cross-Links

• PubChem: 101949539
• LOTUS: LTS0173666
• wikiData: Q105127826