6-(1,2-Dihydroxyethyl)oxane-2,3,4,5-tetrol

Details

• Internal ID: e4f68e61-6c91-4c01-ab26-eb14b73e3d4e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides
• IUPAC Name: 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
• SMILES (Canonical): C(C(C1C(C(C(C(O1)O)O)O)O)O)O
• SMILES (Isomeric): C(C(C1C(C(C(C(O1)O)O)O)O)O)O
• InChI: InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2
• InChI Key: BGWQRWREUZVRGI-UHFFFAOYSA-N
• Popularity: 19 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₇
• Molecular Weight: 210.18 g/mol
• Exact Mass: 210.07395278 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: -3.20
• Atomic LogP (AlogP): -3.86
• H-Bond Acceptor: 7
• H-Bond Donor: 6
• Rotatable Bonds: 2

Synonyms

• 6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol
• 6946-18-5
• ALPHA-D-GLUCOHEPTOSE
• alpha-D-Mannoheptose
• D-altro-D-manno-Heptose
• 6946-17-4
• SCHEMBL1133596
• 4-nitrobenzylidene Malononitrile
• DTXSID20288828
• CHEBI:167919
• (p-nitrobenzylidene)-Malononitrile
• (4-nitrobenzylidene)propanedinitrile
• NSC57732
• NSC57733
• NSC-57732
• NSC-57733
• 2-(4-Nitro-benzylidene)-malononitrile
• [(4-nitrophenyl)methylene]-Propanedinitrile

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9072	90.72%
Caco-2	-	0.9330	93.30%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5969	59.69%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9458	94.58%
OATP1B3 inhibitior	+	0.9553	95.53%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9818	98.18%
P-glycoprotein inhibitior	-	0.9688	96.88%
P-glycoprotein substrate	-	0.9707	97.07%
CYP3A4 substrate	-	0.6481	64.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8313	83.13%
CYP3A4 inhibition	-	0.9484	94.84%
CYP2C9 inhibition	-	0.9726	97.26%
CYP2C19 inhibition	-	0.9732	97.32%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	-	0.9804	98.04%
CYP2C8 inhibition	-	0.9768	97.68%
CYP inhibitory promiscuity	-	0.9771	97.71%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7306	73.06%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9719	97.19%
Skin irritation	-	0.8208	82.08%
Skin corrosion	-	0.9471	94.71%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7122	71.22%
Micronuclear	-	0.7682	76.82%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9072	90.72%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7778	77.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5752	57.52%
Acute Oral Toxicity (c)	IV	0.5365	53.65%
Estrogen receptor binding	-	0.9097	90.97%
Androgen receptor binding	-	0.8346	83.46%
Thyroid receptor binding	-	0.5931	59.31%
Glucocorticoid receptor binding	-	0.6586	65.86%
Aromatase binding	-	0.7691	76.91%
PPAR gamma	-	0.8419	84.19%
Honey bee toxicity	-	0.8079	80.79%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8534	85.34%
Fish aquatic toxicity	-	0.9536	95.36%

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	91.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.21%	91.11%
CHEMBL3589	P55263	Adenosine kinase	84.72%	98.05%
CHEMBL2581	P07339	Cathepsin D	83.07%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.69%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.13%	96.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.27%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	80.95%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.29%	95.89%

Plants that contains it

• Primula veris

Cross-Links

• PubChem: 245622
• LOTUS: LTS0029822
• wikiData: Q82025930