[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] benzoate

Details

• Internal ID: 8c42a1ea-5c41-4202-9e70-1c3523639725
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] benzoate
• InChI: InChI=1S/C13H16O7/c14-6-9(15)11(17)12(18)10(16)7-20-13(19)8-4-2-1-3-5-8/h1-6,9-12,15-18H,7H2/t9-,10+,11+,12-/m0/s1
• InChI Key: VKUVHQLMDOUYND-QCNOEVLYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₇
• Molecular Weight: 284.26 g/mol
• Exact Mass: 284.08960285 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.51
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5599	55.99%
Caco-2	-	0.7804	78.04%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8468	84.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9490	94.90%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9326	93.26%
P-glycoprotein inhibitior	-	0.9537	95.37%
P-glycoprotein substrate	-	0.9376	93.76%
CYP3A4 substrate	-	0.6447	64.47%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8383	83.83%
CYP3A4 inhibition	-	0.9255	92.55%
CYP2C9 inhibition	-	0.8973	89.73%
CYP2C19 inhibition	-	0.9327	93.27%
CYP2D6 inhibition	-	0.8920	89.20%
CYP1A2 inhibition	-	0.8527	85.27%
CYP2C8 inhibition	-	0.7539	75.39%
CYP inhibitory promiscuity	-	0.9650	96.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8632	86.32%
Carcinogenicity (trinary)	Non-required	0.7535	75.35%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.8554	85.54%
Skin irritation	-	0.7399	73.99%
Skin corrosion	-	0.9706	97.06%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8151	81.51%
Micronuclear	-	0.5775	57.75%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	-	0.8183	81.83%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6771	67.71%
Acute Oral Toxicity (c)	III	0.7109	71.09%
Estrogen receptor binding	+	0.5576	55.76%
Androgen receptor binding	-	0.7911	79.11%
Thyroid receptor binding	-	0.7202	72.02%
Glucocorticoid receptor binding	-	0.6587	65.87%
Aromatase binding	-	0.7013	70.13%
PPAR gamma	-	0.6788	67.88%
Honey bee toxicity	-	0.9516	95.16%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.6777	67.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	93.02%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.89%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.72%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.52%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.12%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.07%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.55%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	84.23%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.92%	94.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.88%	83.00%
CHEMBL2535	P11166	Glucose transporter	83.57%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.97%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.40%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.52%	94.08%

Plants that contains it

• Vaccinium oxycoccos

Cross-Links

• PubChem: 117722873
• NPASS: NPC8665