Streptol glucoside

Details

• Internal ID: 938ef92d-ef5e-4777-9913-72f43fbce3c2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
• InChI: InChI=1S/C13H22O10/c14-2-4-1-5(16)7(17)10(20)12(4)23-13-11(21)9(19)8(18)6(3-15)22-13/h1,5-21H,2-3H2/t5-,6+,7-,8+,9-,10+,11+,12+,13-/m0/s1
• InChI Key: XZSBRDVVKPHKDI-XMVNQMRZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₁₀
• Molecular Weight: 338.31 g/mol
• Exact Mass: 338.12129689 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: -5.00
• Atomic LogP (AlogP): -4.81
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-((1R,4S,5S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)cyclohex-2-en-1-yl)oxyoxane-3,4,5-triol
• RefChem:185935
• CHEBI:218517

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8812	88.12%
Caco-2	-	0.9298	92.98%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7257	72.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8835	88.35%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9821	98.21%
P-glycoprotein inhibitior	-	0.9035	90.35%
P-glycoprotein substrate	-	0.9563	95.63%
CYP3A4 substrate	-	0.5476	54.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8382	83.82%
CYP3A4 inhibition	-	0.9507	95.07%
CYP2C9 inhibition	-	0.8892	88.92%
CYP2C19 inhibition	-	0.7875	78.75%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	-	0.9117	91.17%
CYP2C8 inhibition	-	0.8689	86.89%
CYP inhibitory promiscuity	-	0.6796	67.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6809	68.09%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9668	96.68%
Skin irritation	-	0.8551	85.51%
Skin corrosion	-	0.9641	96.41%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6208	62.08%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	-	0.8875	88.75%
skin sensitisation	-	0.8786	87.86%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5914	59.14%
Acute Oral Toxicity (c)	IV	0.5276	52.76%
Estrogen receptor binding	-	0.7892	78.92%
Androgen receptor binding	-	0.6221	62.21%
Thyroid receptor binding	+	0.5273	52.73%
Glucocorticoid receptor binding	-	0.8149	81.49%
Aromatase binding	-	0.4932	49.32%
PPAR gamma	+	0.5205	52.05%
Honey bee toxicity	-	0.7435	74.35%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7250	72.50%
Fish aquatic toxicity	-	0.5952	59.52%

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	96.18%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.64%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.51%	86.92%
CHEMBL3589	P55263	Adenosine kinase	84.46%	98.05%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.97%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588679
• LOTUS: LTS0027236
• wikiData: Q105345147