Benzoic acid + 2O, O-Hex

Details

• Internal ID: 582a6028-483a-4ff0-a191-15e3153150ab
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
• InChI: InChI=1S/C13H16O9/c14-4-8-9(16)10(17)11(18)13(22-8)21-5-1-2-7(15)6(3-5)12(19)20/h1-3,8-11,13-18H,4H2,(H,19,20)
• InChI Key: CBTFERBMQQAROP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₉
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.07943208 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.73
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 4

Synonyms

• CHEBI:190749
• 2-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7179	71.79%
Caco-2	-	0.8912	89.12%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6547	65.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9117	91.17%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9420	94.20%
P-glycoprotein inhibitior	-	0.9437	94.37%
P-glycoprotein substrate	-	0.9825	98.25%
CYP3A4 substrate	-	0.6098	60.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8824	88.24%
CYP3A4 inhibition	-	0.8778	87.78%
CYP2C9 inhibition	-	0.8645	86.45%
CYP2C19 inhibition	-	0.9316	93.16%
CYP2D6 inhibition	-	0.9398	93.98%
CYP1A2 inhibition	-	0.9387	93.87%
CYP2C8 inhibition	-	0.7369	73.69%
CYP inhibitory promiscuity	-	0.7465	74.65%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7410	74.10%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.5110	51.10%
Skin irritation	-	0.8020	80.20%
Skin corrosion	-	0.9703	97.03%
Ames mutagenesis	-	0.7193	71.93%
Human Ether-a-go-go-Related Gene inhibition	-	0.6496	64.96%
Micronuclear	-	0.5208	52.08%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.7932	79.32%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7043	70.43%
Acute Oral Toxicity (c)	III	0.6875	68.75%
Estrogen receptor binding	-	0.7147	71.47%
Androgen receptor binding	-	0.6669	66.69%
Thyroid receptor binding	-	0.5914	59.14%
Glucocorticoid receptor binding	-	0.5583	55.83%
Aromatase binding	-	0.6656	66.56%
PPAR gamma	+	0.5956	59.56%
Honey bee toxicity	-	0.8495	84.95%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8850	88.50%
Fish aquatic toxicity	-	0.3649	36.49%

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	98.91%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.86%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.65%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.81%	99.17%
CHEMBL3194	P02766	Transthyretin	88.17%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.26%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.16%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.81%	97.36%
CHEMBL4208	P20618	Proteasome component C5	83.75%	90.00%
CHEMBL2581	P07339	Cathepsin D	83.09%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.05%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.44%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.13%	97.09%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.93%	95.71%

Plants that contains it

• Castanopsis fissa

Cross-Links

• PubChem: 76211590
• LOTUS: LTS0090168
• wikiData: Q104952799