[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] benzoate

Details

• Internal ID: c4bbb61f-653d-4b86-870f-55cd2c7f0eae
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] benzoate
• InChI: InChI=1S/C19H26O12/c20-6-9-11(21)13(23)15(25)18(29-9)28-7-10-12(22)14(24)16(26)19(30-10)31-17(27)8-4-2-1-3-5-8/h1-5,9-16,18-26H,6-7H2
• InChI Key: WLZWHPBEEULNDT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₁₂
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.14242626 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -3.53
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9255	92.55%
Caco-2	-	0.8815	88.15%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.7404	74.04%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.8918	89.18%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8032	80.32%
P-glycoprotein inhibitior	-	0.8296	82.96%
P-glycoprotein substrate	-	0.9653	96.53%
CYP3A4 substrate	-	0.5314	53.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9527	95.27%
CYP2C9 inhibition	-	0.9350	93.50%
CYP2C19 inhibition	-	0.9338	93.38%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.9625	96.25%
CYP2C8 inhibition	-	0.5764	57.64%
CYP inhibitory promiscuity	-	0.8669	86.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6867	68.67%
Eye corrosion	-	0.9935	99.35%
Eye irritation	-	0.9315	93.15%
Skin irritation	-	0.8748	87.48%
Skin corrosion	-	0.9758	97.58%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.6023	60.23%
Micronuclear	-	0.6841	68.41%
Hepatotoxicity	-	0.7642	76.42%
skin sensitisation	-	0.9170	91.70%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6931	69.31%
Acute Oral Toxicity (c)	III	0.4387	43.87%
Estrogen receptor binding	+	0.6762	67.62%
Androgen receptor binding	-	0.7415	74.15%
Thyroid receptor binding	+	0.6141	61.41%
Glucocorticoid receptor binding	-	0.5583	55.83%
Aromatase binding	+	0.7112	71.12%
PPAR gamma	+	0.6670	66.70%
Honey bee toxicity	-	0.9036	90.36%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.6480	64.80%

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	92.52%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.79%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.24%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.97%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.96%	94.23%
CHEMBL221	P23219	Cyclooxygenase-1	87.27%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.27%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.07%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.34%	94.62%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.33%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.46%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.37%	96.00%

Plants that contains it

• Helichrysum arenarium

Cross-Links

• PubChem: 14542323
• LOTUS: LTS0091461
• wikiData: Q105308389