CID 21120954

Details

• Internal ID: 43d915cf-8fff-426e-b705-56d263ef847d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (6R)-6-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-methyl-4,5-dihydro-1H-pyrimidine-6-carboxylic acid
• SMILES (Canonical): CC1=NCCC(N1)(C(=O)O)OC2C(C(C(O2)CO)O)O
• SMILES (Isomeric): CC1=NCC[C@](N1)(C(=O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
• InChI: InChI=1S/C11H18N2O7/c1-5-12-3-2-11(13-5,10(17)18)20-9-8(16)7(15)6(4-14)19-9/h6-9,14-16H,2-4H2,1H3,(H,12,13)(H,17,18)/t6-,7-,8-,9+,11-/m1/s1
• InChI Key: TUHFNHUGPARRAS-LPZLMQDUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈N₂O₇
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.11140092 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: -2.50
• Atomic LogP (AlogP): -2.37
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

• AKOS040753751

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8060	80.60%
Caco-2	-	0.8105	81.05%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5624	56.24%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9381	93.81%
P-glycoprotein inhibitior	-	0.9616	96.16%
P-glycoprotein substrate	-	0.8978	89.78%
CYP3A4 substrate	+	0.5655	56.55%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8746	87.46%
CYP3A4 inhibition	-	0.9731	97.31%
CYP2C9 inhibition	-	0.8945	89.45%
CYP2C19 inhibition	-	0.9030	90.30%
CYP2D6 inhibition	-	0.9108	91.08%
CYP1A2 inhibition	-	0.9092	90.92%
CYP2C8 inhibition	-	0.8956	89.56%
CYP inhibitory promiscuity	-	0.9174	91.74%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6947	69.47%
Eye corrosion	-	0.9868	98.68%
Eye irritation	-	0.9926	99.26%
Skin irritation	-	0.7691	76.91%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7881	78.81%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5777	57.77%
skin sensitisation	-	0.8221	82.21%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7164	71.64%
Acute Oral Toxicity (c)	III	0.5400	54.00%
Estrogen receptor binding	-	0.6535	65.35%
Androgen receptor binding	-	0.5124	51.24%
Thyroid receptor binding	+	0.6212	62.12%
Glucocorticoid receptor binding	-	0.6580	65.80%
Aromatase binding	-	0.6040	60.40%
PPAR gamma	-	0.6657	66.57%
Honey bee toxicity	-	0.8718	87.18%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7550	75.50%
Fish aquatic toxicity	-	0.9711	97.11%

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	98.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.21%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.44%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.75%	91.11%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.63%	96.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.12%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	83.61%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.34%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.44%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.61%	96.38%
CHEMBL5028	O14672	ADAM10	80.29%	97.50%

Plants that contains it

• Lotus tenuis

Cross-Links

• PubChem: 21120954
• LOTUS: LTS0240370
• wikiData: Q105264772