(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[3-(3-hydroxyprop-1-enyl)phenoxy]-3,5-dimethoxyoxan-4-ol

Details

• Internal ID: e25fb457-f2c7-44da-864d-ef9085f32ed9
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[3-(3-hydroxyprop-1-enyl)phenoxy]-3,5-dimethoxyoxan-4-ol
• InChI: InChI=1S/C17H24O7/c1-21-15-13(10-19)24-17(16(22-2)14(15)20)23-12-7-3-5-11(9-12)6-4-8-18/h3-7,9,13-20H,8,10H2,1-2H3/t13-,14+,15+,16-,17-/m1/s1
• InChI Key: QCSNPRWLVXLXTG-DRRXZNNHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₇
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.15220310 g/mol
• Topological Polar Surface Area (TPSA): 97.60 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.18
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4664	46.64%
Caco-2	+	0.6613	66.13%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7216	72.16%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8775	87.75%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7489	74.89%
P-glycoprotein inhibitior	-	0.8385	83.85%
P-glycoprotein substrate	-	0.8928	89.28%
CYP3A4 substrate	+	0.5645	56.45%
CYP2C9 substrate	-	0.6061	60.61%
CYP2D6 substrate	-	0.8153	81.53%
CYP3A4 inhibition	-	0.7136	71.36%
CYP2C9 inhibition	-	0.8298	82.98%
CYP2C19 inhibition	-	0.5794	57.94%
CYP2D6 inhibition	-	0.8702	87.02%
CYP1A2 inhibition	-	0.8654	86.54%
CYP2C8 inhibition	-	0.6211	62.11%
CYP inhibitory promiscuity	+	0.7151	71.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Non-required	0.5745	57.45%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.9362	93.62%
Skin irritation	-	0.8267	82.67%
Skin corrosion	-	0.9672	96.72%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4164	41.64%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.7467	74.67%
skin sensitisation	-	0.8033	80.33%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.7970	79.70%
Acute Oral Toxicity (c)	III	0.7117	71.17%
Estrogen receptor binding	-	0.7386	73.86%
Androgen receptor binding	-	0.5868	58.68%
Thyroid receptor binding	+	0.6189	61.89%
Glucocorticoid receptor binding	-	0.5595	55.95%
Aromatase binding	-	0.6154	61.54%
PPAR gamma	-	0.5176	51.76%
Honey bee toxicity	-	0.8296	82.96%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.4702	47.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.42%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.89%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.74%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	94.47%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.30%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.10%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.85%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.76%	95.89%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	86.65%	88.00%
CHEMBL2581	P07339	Cathepsin D	86.55%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.31%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.70%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.83%	89.00%

Plants that contains it

• Ananas comosus

Cross-Links

• PubChem: 162869188
• LOTUS: LTS0152839
• wikiData: Q105218550