Nikoenoside

Details

• Internal ID: 9bb6b7f3-9b65-4243-adca-382c65ce6868
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3,4,5-trimethoxyphenyl)methoxy]oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)COC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C16H24O9/c1-21-9-4-8(5-10(22-2)15(9)23-3)7-24-16-14(20)13(19)12(18)11(6-17)25-16/h4-5,11-14,16-20H,6-7H2,1-3H3/t11-,12-,13+,14-,16-/m1/s1
• InChI Key: AXVQBEOSDFFBRM-XYFZXANASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₉
• Molecular Weight: 360.36 g/mol
• Exact Mass: 360.14203234 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.97
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

• CHEMBL4070101

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8277	82.77%
Caco-2	-	0.7384	73.84%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6132	61.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8988	89.88%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7644	76.44%
P-glycoprotein inhibitior	-	0.8719	87.19%
P-glycoprotein substrate	-	0.9277	92.77%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7928	79.28%
CYP3A4 inhibition	-	0.9118	91.18%
CYP2C9 inhibition	-	0.8716	87.16%
CYP2C19 inhibition	-	0.8655	86.55%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.8774	87.74%
CYP2C8 inhibition	+	0.6031	60.31%
CYP inhibitory promiscuity	-	0.7106	71.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6761	67.61%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9271	92.71%
Skin irritation	-	0.8658	86.58%
Skin corrosion	-	0.9648	96.48%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5258	52.58%
Micronuclear	-	0.6141	61.41%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8847	88.47%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.7063	70.63%
Acute Oral Toxicity (c)	III	0.7641	76.41%
Estrogen receptor binding	-	0.6821	68.21%
Androgen receptor binding	-	0.6095	60.95%
Thyroid receptor binding	+	0.5189	51.89%
Glucocorticoid receptor binding	-	0.5947	59.47%
Aromatase binding	-	0.6442	64.42%
PPAR gamma	-	0.6633	66.33%
Honey bee toxicity	-	0.8301	83.01%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6549	65.49%
Fish aquatic toxicity	-	0.5984	59.84%

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	96.63%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.01%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.68%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.26%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.25%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.70%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.97%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.10%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.40%	86.92%

Plants that contains it

• Acer maximowiczianum
• Breynia rostrata
• Caryocar villosum
• Laguncularia racemosa

Cross-Links

• PubChem: 11810517
• NPASS: NPC190730
• LOTUS: LTS0108959
• wikiData: Q104401443