(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 1f1b88f9-9fed-4af8-ba3a-7e70a7e841ba
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,5S,6R)-6-(hydroxymethyl)-6-methyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C16H26O7/c1-16(7-18)9-3-2-8(10(16)4-9)6-22-15-14(21)13(20)12(19)11(5-17)23-15/h2,9-15,17-21H,3-7H2,1H3/t9-,10-,11+,12+,13-,14+,15+,16+/m0/s1
• InChI Key: SSRXGXOXRAXVKS-CUZWCKFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₇
• Molecular Weight: 330.37 g/mol
• Exact Mass: 330.16785316 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.23
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5711	57.11%
Caco-2	-	0.8308	83.08%
Blood Brain Barrier	-	0.5648	56.48%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6960	69.60%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8967	89.67%
OATP1B3 inhibitior	+	0.9135	91.35%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8794	87.94%
P-glycoprotein inhibitior	-	0.9137	91.37%
P-glycoprotein substrate	-	0.8648	86.48%
CYP3A4 substrate	+	0.5816	58.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8427	84.27%
CYP3A4 inhibition	-	0.9520	95.20%
CYP2C9 inhibition	-	0.8692	86.92%
CYP2C19 inhibition	-	0.7802	78.02%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.8340	83.40%
CYP2C8 inhibition	-	0.7231	72.31%
CYP inhibitory promiscuity	-	0.8892	88.92%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6426	64.26%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9892	98.92%
Skin irritation	-	0.7640	76.40%
Skin corrosion	-	0.9526	95.26%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4688	46.88%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.7146	71.46%
skin sensitisation	-	0.8720	87.20%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5198	51.98%
Acute Oral Toxicity (c)	III	0.5440	54.40%
Estrogen receptor binding	+	0.6399	63.99%
Androgen receptor binding	+	0.5959	59.59%
Thyroid receptor binding	+	0.5461	54.61%
Glucocorticoid receptor binding	+	0.6543	65.43%
Aromatase binding	+	0.5699	56.99%
PPAR gamma	+	0.6179	61.79%
Honey bee toxicity	-	0.7889	78.89%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9350	93.50%

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	98.16%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.79%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.16%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	86.55%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.04%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.23%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.11%	97.79%
CHEMBL4208	P20618	Proteasome component C5	82.02%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.28%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6325648
• NPASS: NPC164344