1,4-di-O-galloyl-beta-d-xylose

Details

• Internal ID: 37cf25ae-d6c5-400c-8d8b-be20abfb57e0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives > Galloyl esters
• IUPAC Name: [(3R,4R,5R,6S)-4,5-dihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C19H18O13/c20-8-1-6(2-9(21)13(8)24)17(28)31-12-5-30-19(16(27)15(12)26)32-18(29)7-3-10(22)14(25)11(23)4-7/h1-4,12,15-16,19-27H,5H2/t12-,15+,16-,19+/m1/s1
• InChI Key: OWBJFZKZHFRJQC-XIEZEKGWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₁₃
• Molecular Weight: 454.30 g/mol
• Exact Mass: 454.07474062 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.62
• H-Bond Acceptor: 13
• H-Bond Donor: 8
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7231	72.31%
Caco-2	-	0.8742	87.42%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6632	66.32%
OATP2B1 inhibitior	-	0.5691	56.91%
OATP1B1 inhibitior	+	0.7874	78.74%
OATP1B3 inhibitior	+	0.8536	85.36%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.8337	83.37%
P-glycoprotein inhibitior	-	0.4621	46.21%
P-glycoprotein substrate	-	0.8905	89.05%
CYP3A4 substrate	+	0.5271	52.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.9121	91.21%
CYP2C9 inhibition	-	0.7961	79.61%
CYP2C19 inhibition	-	0.9111	91.11%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.9042	90.42%
CYP2C8 inhibition	-	0.5765	57.65%
CYP inhibitory promiscuity	-	0.9063	90.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7143	71.43%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.7478	74.78%
Skin irritation	-	0.8193	81.93%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6649	66.49%
Micronuclear	+	0.7033	70.33%
Hepatotoxicity	-	0.5822	58.22%
skin sensitisation	-	0.8656	86.56%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.9157	91.57%
Acute Oral Toxicity (c)	III	0.7036	70.36%
Estrogen receptor binding	+	0.7320	73.20%
Androgen receptor binding	+	0.6623	66.23%
Thyroid receptor binding	-	0.5121	51.21%
Glucocorticoid receptor binding	+	0.6742	67.42%
Aromatase binding	-	0.5364	53.64%
PPAR gamma	+	0.6648	66.48%
Honey bee toxicity	-	0.8711	87.11%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5050	50.50%
Fish aquatic toxicity	+	0.9103	91.03%

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	99.16%	91.11%
CHEMBL3194	P02766	Transthyretin	91.58%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.49%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.89%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.84%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.60%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.35%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.39%	90.71%
CHEMBL2581	P07339	Cathepsin D	84.77%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.07%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.77%	90.24%
CHEMBL1951	P21397	Monoamine oxidase A	82.18%	91.49%
CHEMBL2535	P11166	Glucose transporter	81.70%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.46%	96.09%

Plants that contains it

• Euphorbia franchetii

Cross-Links

• PubChem: 129881983
• LOTUS: LTS0268867
• wikiData: Q105201868