Deniose

Details

• Internal ID: 701b7099-c922-4a34-b6fa-42ca1404e265
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: (2R,3S,4S,6S)-6-[(2R,3R,4R,6R)-6-hydroxy-4-methoxy-2-methyloxan-3-yl]oxy-3-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-4-ol
• InChI: InChI=1S/C20H36O10/c1-9-18(23)13(24-4)8-17(27-9)29-19-10(2)28-16(6-12(19)21)30-20-11(3)26-15(22)7-14(20)25-5/h9-23H,6-8H2,1-5H3/t9-,10-,11-,12+,13-,14-,15-,16+,17+,18-,19-,20-/m1/s1
• InChI Key: BANFOXDROWIUGE-WRIMYVTHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₆O₁₀
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.23084734 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): -0.09
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7840	78.40%
Caco-2	-	0.7333	73.33%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6019	60.19%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.8788	87.88%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9332	93.32%
P-glycoprotein inhibitior	-	0.6525	65.25%
P-glycoprotein substrate	-	0.6883	68.83%
CYP3A4 substrate	+	0.5697	56.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8295	82.95%
CYP3A4 inhibition	-	0.9841	98.41%
CYP2C9 inhibition	-	0.9726	97.26%
CYP2C19 inhibition	-	0.9462	94.62%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	-	0.9517	95.17%
CYP2C8 inhibition	-	0.9653	96.53%
CYP inhibitory promiscuity	-	0.9558	95.58%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6083	60.83%
Eye corrosion	-	0.9762	97.62%
Eye irritation	-	0.9159	91.59%
Skin irritation	-	0.7629	76.29%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	+	0.5146	51.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.4546	45.46%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.9120	91.20%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7961	79.61%
Acute Oral Toxicity (c)	III	0.7016	70.16%
Estrogen receptor binding	+	0.6747	67.47%
Androgen receptor binding	-	0.6778	67.78%
Thyroid receptor binding	+	0.6139	61.39%
Glucocorticoid receptor binding	-	0.5070	50.70%
Aromatase binding	+	0.5843	58.43%
PPAR gamma	+	0.5406	54.06%
Honey bee toxicity	-	0.6952	69.52%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.7618	76.18%

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	94.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.89%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.09%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.92%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.51%	92.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.24%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.98%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.89%	96.77%

Plants that contains it

• Marsdenia roylei

Cross-Links

• PubChem: 10741574
• LOTUS: LTS0169368
• wikiData: Q104922315