[4,5-Dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate

Details

• Internal ID: ce0d26a2-99f3-4f67-97bb-f6e4fcbd4bbc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [4,5-dihydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-3-yl] hydrogen sulfate
• SMILES (Canonical): C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)OS(=O)(=O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)COC2C(C(C(C(O2)CO)OS(=O)(=O)O)O)O
• InChI: InChI=1S/C13H18O9S/c14-6-9-12(22-23(17,18)19)10(15)11(16)13(21-9)20-7-8-4-2-1-3-5-8/h1-5,9-16H,6-7H2,(H,17,18,19)
• InChI Key: WPTUWRLWLJHBCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₉S
• Molecular Weight: 350.34 g/mol
• Exact Mass: 350.06715332 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.17
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7894	78.94%
Caco-2	-	0.8639	86.39%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5535	55.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9323	93.23%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9311	93.11%
P-glycoprotein inhibitior	-	0.8602	86.02%
P-glycoprotein substrate	-	0.9572	95.72%
CYP3A4 substrate	-	0.5325	53.25%
CYP2C9 substrate	-	0.8085	80.85%
CYP2D6 substrate	-	0.8407	84.07%
CYP3A4 inhibition	-	0.9717	97.17%
CYP2C9 inhibition	-	0.8056	80.56%
CYP2C19 inhibition	-	0.7994	79.94%
CYP2D6 inhibition	-	0.8889	88.89%
CYP1A2 inhibition	-	0.7826	78.26%
CYP2C8 inhibition	-	0.7659	76.59%
CYP inhibitory promiscuity	-	0.8750	87.50%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.5373	53.73%
Carcinogenicity (trinary)	Non-required	0.5974	59.74%
Eye corrosion	-	0.9391	93.91%
Eye irritation	-	0.9624	96.24%
Skin irritation	-	0.8010	80.10%
Skin corrosion	-	0.8730	87.30%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5155	51.55%
Micronuclear	+	0.7627	76.27%
Hepatotoxicity	-	0.6842	68.42%
skin sensitisation	-	0.7842	78.42%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7605	76.05%
Acute Oral Toxicity (c)	III	0.5590	55.90%
Estrogen receptor binding	-	0.6645	66.45%
Androgen receptor binding	+	0.6305	63.05%
Thyroid receptor binding	-	0.6454	64.54%
Glucocorticoid receptor binding	-	0.6604	66.04%
Aromatase binding	-	0.6889	68.89%
PPAR gamma	-	0.6588	65.88%
Honey bee toxicity	-	0.7607	76.07%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.8152	81.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.08%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.04%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.89%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.75%	91.11%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.79%	95.83%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.85%	97.33%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	82.29%	88.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.99%	94.62%

Plants that contains it

• Diplospora dubia

Cross-Links

• PubChem: 75597413
• LOTUS: LTS0017030
• wikiData: Q105107194