[3,4,5-Trihydroxy-6-[[6-hydroxy-7-(1-hydroxypropan-2-yl)-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-5-yl]oxy]oxan-2-yl]methyl hydrogen sulfate

Details

• Internal ID: e0de36aa-0bf2-44c7-997e-75d5cd6eb954
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-[[6-hydroxy-7-(1-hydroxypropan-2-yl)-10-methyl-2-oxatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-5-yl]oxy]oxan-2-yl]methyl hydrogen sulfate
• InChI: InChI=1S/C21H26O12S/c1-8-3-10-14(9(2)5-22)17(24)20(11-6-30-12(4-8)15(10)11)33-21-19(26)18(25)16(23)13(32-21)7-31-34(27,28)29/h3-4,9,13,16,18-19,21-26H,5-7H2,1-2H3,(H,27,28,29)
• InChI Key: ABWBTCIXNWMTSG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₁₂S
• Molecular Weight: 502.50 g/mol
• Exact Mass: 502.11449743 g/mol
• Topological Polar Surface Area (TPSA): 201.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.15
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4843	48.43%
Caco-2	-	0.8311	83.11%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.3973	39.73%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8729	87.29%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7859	78.59%
P-glycoprotein inhibitior	-	0.5929	59.29%
P-glycoprotein substrate	-	0.6198	61.98%
CYP3A4 substrate	+	0.6467	64.67%
CYP2C9 substrate	-	0.6185	61.85%
CYP2D6 substrate	-	0.8257	82.57%
CYP3A4 inhibition	-	0.9027	90.27%
CYP2C9 inhibition	-	0.7936	79.36%
CYP2C19 inhibition	-	0.7690	76.90%
CYP2D6 inhibition	-	0.8796	87.96%
CYP1A2 inhibition	-	0.7220	72.20%
CYP2C8 inhibition	-	0.5598	55.98%
CYP inhibitory promiscuity	-	0.7775	77.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5410	54.10%
Carcinogenicity (trinary)	Non-required	0.5659	56.59%
Eye corrosion	-	0.9716	97.16%
Eye irritation	-	0.9360	93.60%
Skin irritation	-	0.7800	78.00%
Skin corrosion	-	0.9061	90.61%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5064	50.64%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.6098	60.98%
skin sensitisation	-	0.8349	83.49%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.8898	88.98%
Acute Oral Toxicity (c)	III	0.5805	58.05%
Estrogen receptor binding	+	0.8042	80.42%
Androgen receptor binding	+	0.6310	63.10%
Thyroid receptor binding	-	0.5715	57.15%
Glucocorticoid receptor binding	+	0.6286	62.86%
Aromatase binding	+	0.5884	58.84%
PPAR gamma	-	0.5063	50.63%
Honey bee toxicity	-	0.7744	77.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6105	61.05%
Fish aquatic toxicity	+	0.9774	97.74%

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	99.12%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.59%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.19%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.02%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.38%	94.73%
CHEMBL220	P22303	Acetylcholinesterase	94.28%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.43%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.01%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.31%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.90%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.21%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.42%	93.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.40%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.21%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.74%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.47%	94.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.93%	97.47%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.80%	96.47%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.33%	95.83%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	80.80%	97.88%

Plants that contains it

• Gossypium hirsutum

Cross-Links

• PubChem: 74347729
• LOTUS: LTS0135343
• wikiData: Q104908899