GlyTouCan:G80947GI

Details

• Internal ID: e7e5761d-0035-4a77-99d2-f50d4ce735e4
• Taxonomy: Phenylpropanoids and polyketides > Tannins
• IUPAC Name: [5,6-dihydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C20H20O14/c21-5-12-16(33-18(29)6-1-8(22)13(26)9(23)2-6)17(15(28)20(31)32-12)34-19(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15-17,20-28,31H,5H2
• InChI Key: RKQYLPMGCOIMNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₁₄
• Molecular Weight: 484.40 g/mol
• Exact Mass: 484.08530531 g/mol
• Topological Polar Surface Area (TPSA): 244.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -1.26
• H-Bond Acceptor: 14
• H-Bond Donor: 9
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8078	80.78%
Caco-2	-	0.8881	88.81%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6404	64.04%
OATP2B1 inhibitior	-	0.5610	56.10%
OATP1B1 inhibitior	-	0.4486	44.86%
OATP1B3 inhibitior	+	0.8357	83.57%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7199	71.99%
P-glycoprotein inhibitior	-	0.5855	58.55%
P-glycoprotein substrate	-	0.9550	95.50%
CYP3A4 substrate	-	0.5372	53.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8473	84.73%
CYP3A4 inhibition	-	0.7926	79.26%
CYP2C9 inhibition	-	0.7461	74.61%
CYP2C19 inhibition	-	0.9146	91.46%
CYP2D6 inhibition	-	0.9280	92.80%
CYP1A2 inhibition	-	0.9406	94.06%
CYP2C8 inhibition	-	0.7415	74.15%
CYP inhibitory promiscuity	-	0.7750	77.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7609	76.09%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.8247	82.47%
Skin irritation	-	0.8502	85.02%
Skin corrosion	-	0.9635	96.35%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7709	77.09%
Micronuclear	+	0.5733	57.33%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8557	85.57%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8270	82.70%
Acute Oral Toxicity (c)	III	0.7052	70.52%
Estrogen receptor binding	+	0.6506	65.06%
Androgen receptor binding	+	0.6763	67.63%
Thyroid receptor binding	-	0.5316	53.16%
Glucocorticoid receptor binding	-	0.6079	60.79%
Aromatase binding	-	0.6567	65.67%
PPAR gamma	-	0.5434	54.34%
Honey bee toxicity	-	0.8916	89.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8366	83.66%

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	99.11%	91.11%
CHEMBL3194	P02766	Transthyretin	92.02%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.39%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.31%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.53%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.41%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.32%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.81%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.73%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.26%	86.92%
CHEMBL2581	P07339	Cathepsin D	83.41%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.61%	95.64%
CHEMBL5255	O00206	Toll-like receptor 4	80.39%	92.50%

Plants that contains it

• Macaranga tanarius

Cross-Links

• PubChem: 10184561
• LOTUS: LTS0191578
• wikiData: Q105238739