(2R,3R,4S,5S,6R)-2-[[(1R,2R,5R,8R,9R,10R)-1,10-dihydroxy-4,4,8-trimethyl-9-tricyclo[6.3.1.02,5]dodecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 53aae081-168f-4c07-baed-0c30ddb7a797
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(1R,2R,5R,8R,9R,10R)-1,10-dihydroxy-4,4,8-trimethyl-9-tricyclo[6.3.1.02,5]dodecanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C21H36O8/c1-19(2)6-11-10(19)4-5-20(3)9-21(11,27)7-12(23)17(20)29-18-16(26)15(25)14(24)13(8-22)28-18/h10-18,22-27H,4-9H2,1-3H3/t10-,11-,12-,13-,14-,15+,16-,17+,18+,20-,21+/m1/s1
• InChI Key: QWMTVQXNDDCJLI-XOHAXCQLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₈
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.24101810 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.48
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6333	63.33%
Caco-2	-	0.8220	82.20%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6503	65.03%
OATP2B1 inhibitior	-	0.7273	72.73%
OATP1B1 inhibitior	+	0.8939	89.39%
OATP1B3 inhibitior	+	0.8798	87.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6792	67.92%
BSEP inhibitior	-	0.9404	94.04%
P-glycoprotein inhibitior	-	0.7779	77.79%
P-glycoprotein substrate	-	0.8477	84.77%
CYP3A4 substrate	+	0.6622	66.22%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8373	83.73%
CYP3A4 inhibition	-	0.8377	83.77%
CYP2C9 inhibition	-	0.7987	79.87%
CYP2C19 inhibition	-	0.8182	81.82%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	-	0.7995	79.95%
CYP2C8 inhibition	-	0.7252	72.52%
CYP inhibitory promiscuity	-	0.9699	96.99%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7267	72.67%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9562	95.62%
Skin irritation	-	0.7193	71.93%
Skin corrosion	-	0.9485	94.85%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4771	47.71%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7891	78.91%
skin sensitisation	-	0.9020	90.20%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.4757	47.57%
Acute Oral Toxicity (c)	III	0.5418	54.18%
Estrogen receptor binding	+	0.7070	70.70%
Androgen receptor binding	+	0.5984	59.84%
Thyroid receptor binding	+	0.5939	59.39%
Glucocorticoid receptor binding	+	0.6412	64.12%
Aromatase binding	+	0.7537	75.37%
PPAR gamma	+	0.5951	59.51%
Honey bee toxicity	-	0.7713	77.13%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8463	84.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.82%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.68%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.01%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.27%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.15%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.61%	95.93%
CHEMBL237	P41145	Kappa opioid receptor	86.02%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.92%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	85.34%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.84%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.84%	89.05%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.17%	91.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.75%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.38%	96.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.30%	92.94%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.23%	91.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.04%	97.14%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.23%	95.83%

Plants that contains it

• Salacia chinensis

Cross-Links

• PubChem: 162948009
• LOTUS: LTS0117315
• wikiData: Q105229284