(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S,6R)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: 4c9ac58b-66f5-4c05-a375-e9e4dc04cc2d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(4S,6R)-6-hydroxy-4-prop-1-en-2-ylcyclohexen-1-yl]methoxy]oxane-3,4,5-triol
• InChI: InChI=1S/C16H26O7/c1-8(2)9-3-4-10(11(18)5-9)7-22-16-15(21)14(20)13(19)12(6-17)23-16/h4,9,11-21H,1,3,5-7H2,2H3/t9-,11+,12+,13+,14-,15+,16+/m0/s1
• InChI Key: FOPFIQVPEVWICE-BLBJQRJWSA-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: -0.80
• Atomic LogP (AlogP): -0.92
• 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	-	0.7320	73.20%
Caco-2	-	0.8394	83.94%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.7397	73.97%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.9167	91.67%
OATP1B3 inhibitior	+	0.9505	95.05%
MATE1 inhibitior	-	0.9612	96.12%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9294	92.94%
P-glycoprotein inhibitior	-	0.9113	91.13%
P-glycoprotein substrate	-	0.8601	86.01%
CYP3A4 substrate	+	0.5210	52.10%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8395	83.95%
CYP3A4 inhibition	-	0.9240	92.40%
CYP2C9 inhibition	-	0.9131	91.31%
CYP2C19 inhibition	-	0.8124	81.24%
CYP2D6 inhibition	-	0.8934	89.34%
CYP1A2 inhibition	-	0.8807	88.07%
CYP2C8 inhibition	-	0.7292	72.92%
CYP inhibitory promiscuity	-	0.8961	89.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7748	77.48%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.9742	97.42%
Skin irritation	-	0.8036	80.36%
Skin corrosion	-	0.9501	95.01%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4737	47.37%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.6272	62.72%
skin sensitisation	-	0.8607	86.07%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.6210	62.10%
Acute Oral Toxicity (c)	III	0.5455	54.55%
Estrogen receptor binding	-	0.6164	61.64%
Androgen receptor binding	-	0.4857	48.57%
Thyroid receptor binding	-	0.5416	54.16%
Glucocorticoid receptor binding	-	0.6256	62.56%
Aromatase binding	+	0.5777	57.77%
PPAR gamma	+	0.5254	52.54%
Honey bee toxicity	-	0.7940	79.40%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8986	89.86%

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	97.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.34%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.55%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.51%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.52%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	85.52%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.02%	96.95%
CHEMBL2581	P07339	Cathepsin D	83.99%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.67%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	82.05%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.02%	99.17%

Plants that contains it

• Carum carvi

Cross-Links

• PubChem: 11056604
• NPASS: NPC285629