2-O-Galloylgalactaric acid

Details

• Internal ID: d501adbe-de8d-4c49-8a8d-1bbfad5451e8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
• IUPAC Name: 2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioic acid
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O
• InChI: InChI=1S/C13H14O12/c14-4-1-3(2-5(15)6(4)16)13(24)25-10(12(22)23)8(18)7(17)9(19)11(20)21/h1-2,7-10,14-19H,(H,20,21)(H,22,23)
• InChI Key: KJWXZHRHCSMFSY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₁₂
• Molecular Weight: 362.24 g/mol
• Exact Mass: 362.04852588 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -2.42
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

• 2-O-Galloylgalactaric acid
• SCHEMBL20283415

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8054	80.54%
Caco-2	-	0.9186	91.86%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7479	74.79%
OATP2B1 inhibitior	-	0.5602	56.02%
OATP1B1 inhibitior	+	0.8135	81.35%
OATP1B3 inhibitior	+	0.9499	94.99%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9732	97.32%
P-glycoprotein inhibitior	-	0.9255	92.55%
P-glycoprotein substrate	-	0.9402	94.02%
CYP3A4 substrate	-	0.6070	60.70%
CYP2C9 substrate	-	0.7898	78.98%
CYP2D6 substrate	-	0.8574	85.74%
CYP3A4 inhibition	-	0.9285	92.85%
CYP2C9 inhibition	-	0.9105	91.05%
CYP2C19 inhibition	-	0.9661	96.61%
CYP2D6 inhibition	-	0.9596	95.96%
CYP1A2 inhibition	-	0.9443	94.43%
CYP2C8 inhibition	+	0.4779	47.79%
CYP inhibitory promiscuity	-	0.9597	95.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7937	79.37%
Carcinogenicity (trinary)	Non-required	0.7112	71.12%
Eye corrosion	-	0.9386	93.86%
Eye irritation	+	0.5398	53.98%
Skin irritation	+	0.6959	69.59%
Skin corrosion	-	0.8273	82.73%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6249	62.49%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5458	54.58%
skin sensitisation	+	0.6399	63.99%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7734	77.34%
Acute Oral Toxicity (c)	III	0.7690	76.90%
Estrogen receptor binding	-	0.6225	62.25%
Androgen receptor binding	+	0.5419	54.19%
Thyroid receptor binding	-	0.6288	62.88%
Glucocorticoid receptor binding	-	0.6098	60.98%
Aromatase binding	-	0.7783	77.83%
PPAR gamma	-	0.6523	65.23%
Honey bee toxicity	-	0.9402	94.02%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6106	61.06%
Fish aquatic toxicity	+	0.9549	95.49%

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	96.51%	91.11%
CHEMBL3194	P02766	Transthyretin	94.80%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.84%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.74%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.73%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.90%	83.00%
CHEMBL2581	P07339	Cathepsin D	81.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.92%	96.09%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.17%	97.53%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 75060826
• LOTUS: LTS0113388
• wikiData: Q105142027