2-[[1-Hydroxy-5-(1-hydroxypropan-2-yl)-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: d0d25dbb-adbe-4ad2-a469-7ab5ef09b056
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[[1-hydroxy-5-(1-hydroxypropan-2-yl)-3,8-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• InChI: InChI=1S/C26H40O12/c1-10-4-5-13(12(3)7-27)14-6-11(2)24(20(31)17(10)14)38-26-23(34)21(32)19(30)16(37-26)9-36-25-22(33)18(29)15(28)8-35-25/h6,10,12-13,15-16,18-19,21-23,25-34H,4-5,7-9H2,1-3H3
• InChI Key: XJVQGOKRTPWSGD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₁₂
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.25197671 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -1.05
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5551	55.51%
Caco-2	-	0.8524	85.24%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6670	66.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8433	84.33%
OATP1B3 inhibitior	+	0.8614	86.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.6651	66.51%
P-glycoprotein inhibitior	-	0.6782	67.82%
P-glycoprotein substrate	+	0.5113	51.13%
CYP3A4 substrate	+	0.6628	66.28%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.7851	78.51%
CYP3A4 inhibition	-	0.8853	88.53%
CYP2C9 inhibition	-	0.9343	93.43%
CYP2C19 inhibition	-	0.8514	85.14%
CYP2D6 inhibition	-	0.9355	93.55%
CYP1A2 inhibition	-	0.7180	71.80%
CYP2C8 inhibition	-	0.5608	56.08%
CYP inhibitory promiscuity	-	0.9598	95.98%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7145	71.45%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9344	93.44%
Skin irritation	-	0.7804	78.04%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.3686	36.86%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.9130	91.30%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.9700	97.00%
Acute Oral Toxicity (c)	III	0.5496	54.96%
Estrogen receptor binding	+	0.7205	72.05%
Androgen receptor binding	+	0.6316	63.16%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4871	48.71%
Aromatase binding	+	0.6153	61.53%
PPAR gamma	+	0.5682	56.82%
Honey bee toxicity	-	0.8443	84.43%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9154	91.54%

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	98.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.87%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.71%	89.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.33%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.75%	97.25%
CHEMBL4581	P52732	Kinesin-like protein 1	89.70%	93.18%
CHEMBL226	P30542	Adenosine A1 receptor	88.96%	95.93%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.60%	83.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.39%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.24%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.68%	90.71%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.14%	80.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.70%	86.33%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.60%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.25%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.57%	94.73%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.33%	95.83%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.00%	93.56%
CHEMBL4040	P28482	MAP kinase ERK2	81.71%	83.82%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.39%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	81.11%	95.64%

Plants that contains it

• Alangium premnifolium

Cross-Links

• PubChem: 162975954
• LOTUS: LTS0112310
• wikiData: Q105329248