2-(Hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-hydroxy-1-phenylbutan-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: fc29e2d3-c0da-4eba-b03a-9ed08de797ff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-(3-hydroxy-1-phenylbutan-2-yl)oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C22H34O12/c1-10(24)12(7-11-5-3-2-4-6-11)32-22-20(30)18(28)16(26)14(34-22)9-31-21-19(29)17(27)15(25)13(8-23)33-21/h2-6,10,12-30H,7-9H2,1H3
• InChI Key: QBSOSJWNKQOVDK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₁₂
• Molecular Weight: 490.50 g/mol
• Exact Mass: 490.20502652 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -2.40
• Atomic LogP (AlogP): -3.38
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9107	91.07%
Caco-2	-	0.8785	87.85%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7157	71.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9043	90.43%
OATP1B3 inhibitior	+	0.9581	95.81%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8019	80.19%
P-glycoprotein inhibitior	-	0.8053	80.53%
P-glycoprotein substrate	-	0.8512	85.12%
CYP3A4 substrate	+	0.5099	50.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8043	80.43%
CYP3A4 inhibition	-	0.9713	97.13%
CYP2C9 inhibition	-	0.9291	92.91%
CYP2C19 inhibition	-	0.9246	92.46%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.9406	94.06%
CYP2C8 inhibition	-	0.7914	79.14%
CYP inhibitory promiscuity	-	0.8418	84.18%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6606	66.06%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9661	96.61%
Skin irritation	-	0.8647	86.47%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7734	77.34%
Micronuclear	-	0.7441	74.41%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.9330	93.30%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.7355	73.55%
Acute Oral Toxicity (c)	III	0.5696	56.96%
Estrogen receptor binding	+	0.6751	67.51%
Androgen receptor binding	-	0.6622	66.22%
Thyroid receptor binding	+	0.6064	60.64%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6950	69.50%
PPAR gamma	+	0.5658	56.58%
Honey bee toxicity	-	0.8555	85.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.5600	56.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.81%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.62%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.61%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.76%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.57%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.98%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.18%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.40%	95.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.81%	94.23%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.30%	95.00%

Plants that contains it

• Helichrysum arenarium

Cross-Links

• PubChem: 74950382
• LOTUS: LTS0091713
• wikiData: Q105217985