Hex(?1-2)[Pen(?1-6)]Hex-O-Bn

Details

• Internal ID: edd14e40-9cdd-4c00-bdfd-2241211b7c3d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 2-[4,5-dihydroxy-2-phenylmethoxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C24H36O15/c25-6-12-15(28)17(30)20(33)23(37-12)39-21-18(31)16(29)13(9-36-22-19(32)14(27)11(26)8-35-22)38-24(21)34-7-10-4-2-1-3-5-10/h1-5,11-33H,6-9H2
• InChI Key: RNYROHPATJSIAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₁₅
• Molecular Weight: 564.50 g/mol
• Exact Mass: 564.20542044 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -4.20
• Atomic LogP (AlogP): -4.71
• H-Bond Acceptor: 15
• H-Bond Donor: 9
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9393	93.93%
Caco-2	-	0.8985	89.85%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.9286	92.86%
Subcellular localzation	Mitochondria	0.6774	67.74%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9084	90.84%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5980	59.80%
P-glycoprotein inhibitior	-	0.6915	69.15%
P-glycoprotein substrate	-	0.8740	87.40%
CYP3A4 substrate	+	0.5616	56.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8134	81.34%
CYP3A4 inhibition	-	0.9615	96.15%
CYP2C9 inhibition	-	0.9563	95.63%
CYP2C19 inhibition	-	0.9214	92.14%
CYP2D6 inhibition	-	0.9260	92.60%
CYP1A2 inhibition	-	0.9584	95.84%
CYP2C8 inhibition	-	0.5871	58.71%
CYP inhibitory promiscuity	-	0.9472	94.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6965	69.65%
Eye corrosion	-	0.9948	99.48%
Eye irritation	-	0.9366	93.66%
Skin irritation	-	0.8717	87.17%
Skin corrosion	-	0.9780	97.80%
Ames mutagenesis	+	0.6230	62.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.8211	82.11%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.9177	91.77%
skin sensitisation	-	0.9233	92.33%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	-	0.8832	88.32%
Acute Oral Toxicity (c)	III	0.5246	52.46%
Estrogen receptor binding	+	0.6444	64.44%
Androgen receptor binding	-	0.5740	57.40%
Thyroid receptor binding	+	0.5340	53.40%
Glucocorticoid receptor binding	-	0.6168	61.68%
Aromatase binding	+	0.7007	70.07%
PPAR gamma	+	0.6824	68.24%
Honey bee toxicity	-	0.7809	78.09%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	-	0.6857	68.57%

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	97.72%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.17%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.36%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.02%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.25%	97.09%
CHEMBL3891	P07384	Calpain 1	86.92%	93.04%
CHEMBL221	P23219	Cyclooxygenase-1	85.40%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	85.13%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.93%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.64%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.88%	95.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.86%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.25%	95.50%

Plants that contains it

• Alangium chinense

Cross-Links

• PubChem: 85347750
• LOTUS: LTS0187217
• wikiData: Q105241922