[2,3,4,6-Tetrahydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxycyclohexyl] 2-(4-hydroxyphenyl)acetate

Details

• Internal ID: 2ef2e257-c019-4005-8c45-f2f24b836cf3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols > Cyclohexanols
• IUPAC Name: [2,3,4,6-tetrahydroxy-5-[2-(4-hydroxyphenyl)acetyl]oxycyclohexyl] 2-(4-hydroxyphenyl)acetate
• InChI: InChI=1S/C22H24O10/c23-13-5-1-11(2-6-13)9-15(25)31-21-18(28)17(27)19(29)22(20(21)30)32-16(26)10-12-3-7-14(24)8-4-12/h1-8,17-24,27-30H,9-10H2
• InChI Key: CNBAOMVSWGEEJJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₁₀
• Molecular Weight: 448.40 g/mol
• Exact Mass: 448.13694696 g/mol
• Topological Polar Surface Area (TPSA): 174.00 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): -0.84
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7457	74.57%
Caco-2	-	0.8966	89.66%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7812	78.12%
OATP2B1 inhibitior	+	0.5735	57.35%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.8573	85.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7757	77.57%
P-glycoprotein inhibitior	-	0.5507	55.07%
P-glycoprotein substrate	-	0.9323	93.23%
CYP3A4 substrate	-	0.5706	57.06%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7809	78.09%
CYP3A4 inhibition	-	0.7946	79.46%
CYP2C9 inhibition	-	0.8506	85.06%
CYP2C19 inhibition	-	0.9322	93.22%
CYP2D6 inhibition	-	0.9297	92.97%
CYP1A2 inhibition	-	0.8762	87.62%
CYP2C8 inhibition	+	0.4521	45.21%
CYP inhibitory promiscuity	-	0.8716	87.16%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8097	80.97%
Carcinogenicity (trinary)	Non-required	0.6733	67.33%
Eye corrosion	-	0.9940	99.40%
Eye irritation	-	0.7496	74.96%
Skin irritation	-	0.7254	72.54%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.8470	84.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6859	68.59%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.7049	70.49%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6024	60.24%
Acute Oral Toxicity (c)	III	0.8506	85.06%
Estrogen receptor binding	+	0.5722	57.22%
Androgen receptor binding	+	0.5343	53.43%
Thyroid receptor binding	+	0.5289	52.89%
Glucocorticoid receptor binding	-	0.4913	49.13%
Aromatase binding	-	0.6920	69.20%
PPAR gamma	+	0.5397	53.97%
Honey bee toxicity	-	0.8564	85.64%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7005	70.05%
Fish aquatic toxicity	+	0.9728	97.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.20%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.60%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.74%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.75%	95.89%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.97%	89.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.75%	95.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.65%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%

Plants that contains it

• Taraxacum linearisquameum
• Taraxacum udum

Cross-Links

• PubChem: 162874543
• LOTUS: LTS0166464
• wikiData: Q104965531