Kaltostat

Details

• Internal ID: 8d4d69c6-bd59-42e9-a0c4-93491410a381
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucuronides > O-glucuronides
• IUPAC Name: 6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
• InChI: InChI=1S/C14H22O13/c1-23-7-3(15)6(18)14(27-9(7)11(19)20)25-8-4(16)5(17)13(24-2)26-10(8)12(21)22/h3-10,13-18H,1-2H3,(H,19,20)(H,21,22)
• InChI Key: GKFPPCXIBHQRQT-UHFFFAOYSA-N
• Popularity: 17,455 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₁₃
• Molecular Weight: 398.32 g/mol
• Exact Mass: 398.10604075 g/mol
• Topological Polar Surface Area (TPSA): 202.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -3.90
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

• 9005-34-9
• 6-(2-carboxy-4,5-dihydroxy-6-methoxyoxan-3-yl)oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
• Kaltostat
• 3-((6-carboxy-3,4-dihydroxy-5-methoxytetrahydro-2H-pyran-2-yl)oxy)-4,5-dihydroxy-6-methoxytetrahydro-2H-pyran-2-carboxylic acid
• SCHEMBL10118904
• AKOS015915207
• A843434
• 6-(2-carboxy-4,5-dihydroxy-6-methoxy-tetrahydropyran-3-yl)oxy-4,5-dihydroxy-3-methoxy-tetrahydropyran-2-carboxylic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5256	52.56%
Caco-2	-	0.8666	86.66%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8062	80.62%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9454	94.54%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9401	94.01%
P-glycoprotein inhibitior	-	0.7629	76.29%
P-glycoprotein substrate	-	0.9783	97.83%
CYP3A4 substrate	-	0.5325	53.25%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8878	88.78%
CYP3A4 inhibition	-	0.9438	94.38%
CYP2C9 inhibition	-	0.9659	96.59%
CYP2C19 inhibition	-	0.9291	92.91%
CYP2D6 inhibition	-	0.9330	93.30%
CYP1A2 inhibition	-	0.9572	95.72%
CYP2C8 inhibition	-	0.9084	90.84%
CYP inhibitory promiscuity	-	0.9453	94.53%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6564	65.64%
Eye corrosion	-	0.9520	95.20%
Eye irritation	-	0.8665	86.65%
Skin irritation	-	0.7480	74.80%
Skin corrosion	-	0.9273	92.73%
Ames mutagenesis	-	0.6547	65.47%
Human Ether-a-go-go-Related Gene inhibition	-	0.5858	58.58%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	-	0.6163	61.63%
skin sensitisation	-	0.9492	94.92%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.5843	58.43%
Acute Oral Toxicity (c)	III	0.6423	64.23%
Estrogen receptor binding	+	0.5353	53.53%
Androgen receptor binding	-	0.5806	58.06%
Thyroid receptor binding	-	0.5456	54.56%
Glucocorticoid receptor binding	-	0.7266	72.66%
Aromatase binding	-	0.6648	66.48%
PPAR gamma	-	0.5736	57.36%
Honey bee toxicity	-	0.7349	73.49%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7155	71.55%
Fish aquatic toxicity	-	0.5190	51.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.58%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.38%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	83.74%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.58%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.37%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.95%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.68%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6850754
• LOTUS: LTS0181832
• wikiData: Q105009912