Rolinose

Details

• Internal ID: de6ca300-a7bf-4866-8dec-bb629a4b54d5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3R,4S,5R,6R)-2-ethoxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-3-ol
• InChI: InChI=1S/C16H30O8/c1-6-21-16-13(18)15(20-5)14(9(3)23-16)24-11-7-10(19-4)12(17)8(2)22-11/h8-18H,6-7H2,1-5H3/t8-,9-,10-,11+,12-,13-,14-,15+,16-/m1/s1
• InChI Key: NLNDFARCRMRRRE-MULOTGRVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₈
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.19406791 g/mol
• Topological Polar Surface Area (TPSA): 95.80 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 0.04
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6312	63.12%
Caco-2	-	0.5335	53.35%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7254	72.54%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9353	93.53%
OATP1B3 inhibitior	+	0.8779	87.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7565	75.65%
P-glycoprotein inhibitior	-	0.8011	80.11%
P-glycoprotein substrate	-	0.6849	68.49%
CYP3A4 substrate	+	0.5729	57.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8209	82.09%
CYP3A4 inhibition	-	0.9526	95.26%
CYP2C9 inhibition	-	0.8526	85.26%
CYP2C19 inhibition	-	0.8443	84.43%
CYP2D6 inhibition	-	0.9205	92.05%
CYP1A2 inhibition	-	0.9218	92.18%
CYP2C8 inhibition	-	0.8933	89.33%
CYP inhibitory promiscuity	-	0.7447	74.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9172	91.72%
Skin irritation	-	0.8500	85.00%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5249	52.49%
Micronuclear	-	0.6826	68.26%
Hepatotoxicity	-	0.6071	60.71%
skin sensitisation	-	0.9229	92.29%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7590	75.90%
Acute Oral Toxicity (c)	III	0.7285	72.85%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.7583	75.83%
Thyroid receptor binding	+	0.7816	78.16%
Glucocorticoid receptor binding	-	0.5190	51.90%
Aromatase binding	+	0.5249	52.49%
PPAR gamma	-	0.5188	51.88%
Honey bee toxicity	-	0.7394	73.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5921	59.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.03%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.67%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.82%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.65%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.29%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.71%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.14%	92.94%
CHEMBL221	P23219	Cyclooxygenase-1	81.59%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.46%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.11%	97.36%
CHEMBL1827	O76074	Phosphodiesterase 5A	80.70%	99.55%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.40%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.01%	85.14%

Plants that contains it

• Marsdenia roylei

Cross-Links

• PubChem: 5317259
• LOTUS: LTS0000312
• wikiData: Q105181457