[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium

Details

• Internal ID: 30e9f5c7-de31-46b9-bac1-23fd3167db50
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: [(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethylimino-methyl-oxidoazanium
• SMILES (Canonical): C[N+](=NCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)[O-]
• SMILES (Isomeric): C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)[O-]
• InChI: InChI=1S/C14H26N2O12/c1-16(24)15-4-25-13-11(23)9(21)12(6(3-18)27-13)28-14-10(22)8(20)7(19)5(2-17)26-14/h5-14,17-23H,2-4H2,1H3/t5-,6-,7-,8+,9-,10-,11-,12-,13-,14?/m1/s1
• InChI Key: WWCOZZDPPHATGK-ZHIRIGJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆N₂O₁₂
• Molecular Weight: 414.36 g/mol
• Exact Mass: 414.14857427 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: -4.60
• Atomic LogP (AlogP): -4.82
• H-Bond Acceptor: 13
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9544	95.44%
Caco-2	-	0.8856	88.56%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5076	50.76%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7948	79.48%
P-glycoprotein inhibitior	-	0.8310	83.10%
P-glycoprotein substrate	-	0.9387	93.87%
CYP3A4 substrate	+	0.5568	55.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8651	86.51%
CYP3A4 inhibition	-	0.9531	95.31%
CYP2C9 inhibition	-	0.7942	79.42%
CYP2C19 inhibition	-	0.7707	77.07%
CYP2D6 inhibition	-	0.8430	84.30%
CYP1A2 inhibition	-	0.8144	81.44%
CYP2C8 inhibition	-	0.8667	86.67%
CYP inhibitory promiscuity	-	0.9229	92.29%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4389	43.89%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9782	97.82%
Skin irritation	-	0.7712	77.12%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6425	64.25%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.8415	84.15%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6598	65.98%
Acute Oral Toxicity (c)	II	0.4572	45.72%
Estrogen receptor binding	-	0.5851	58.51%
Androgen receptor binding	-	0.5909	59.09%
Thyroid receptor binding	+	0.6766	67.66%
Glucocorticoid receptor binding	-	0.5997	59.97%
Aromatase binding	+	0.6672	66.72%
PPAR gamma	+	0.5857	58.57%
Honey bee toxicity	-	0.5686	56.86%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.8979	89.79%

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	92.86%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	90.35%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.79%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.23%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.56%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.20%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.64%	83.57%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.51%	91.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.27%	96.61%
CHEMBL2581	P07339	Cathepsin D	81.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.08%	86.33%

Plants that contains it

• Cycas revoluta

Cross-Links

• PubChem: 5320072
• NPASS: NPC277251