9-[(3,4-dihydroxy-5-methylsulfanyloxolan-2-yl)methyl]-1H-purin-6-one

Details

• Internal ID: 538b4afd-5412-42e6-be15-1a7bcef3d9a8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Thioglycosides
• IUPAC Name: 9-[(3,4-dihydroxy-5-methylsulfanyloxolan-2-yl)methyl]-1H-purin-6-one
• SMILES (Canonical): CSC1C(C(C(O1)CN2C=NC3=C2N=CNC3=O)O)O
• SMILES (Isomeric): CSC1C(C(C(O1)CN2C=NC3=C2N=CNC3=O)O)O
• InChI: InChI=1S/C11H14N4O4S/c1-20-11-8(17)7(16)5(19-11)2-15-4-14-6-9(15)12-3-13-10(6)18/h3-5,7-8,11,16-17H,2H2,1H3,(H,12,13,18)
• InChI Key: KHOAKFWUEHUJTA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄N₄O₄S
• Molecular Weight: 298.32 g/mol
• Exact Mass: 298.07357611 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -1.07
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4826	48.26%
Caco-2	-	0.6345	63.45%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4459	44.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9242	92.42%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8520	85.20%
P-glycoprotein inhibitior	-	0.8686	86.86%
P-glycoprotein substrate	-	0.7400	74.00%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8735	87.35%
CYP3A4 inhibition	-	0.9653	96.53%
CYP2C9 inhibition	-	0.7565	75.65%
CYP2C19 inhibition	-	0.8123	81.23%
CYP2D6 inhibition	-	0.9232	92.32%
CYP1A2 inhibition	-	0.7454	74.54%
CYP2C8 inhibition	-	0.8895	88.95%
CYP inhibitory promiscuity	-	0.8904	89.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5979	59.79%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9720	97.20%
Skin irritation	-	0.7739	77.39%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	+	0.5509	55.09%
Human Ether-a-go-go-Related Gene inhibition	-	0.4164	41.64%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	+	0.5879	58.79%
skin sensitisation	-	0.8675	86.75%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.6275	62.75%
Estrogen receptor binding	-	0.4935	49.35%
Androgen receptor binding	-	0.5887	58.87%
Thyroid receptor binding	-	0.5071	50.71%
Glucocorticoid receptor binding	-	0.6213	62.13%
Aromatase binding	+	0.6028	60.28%
PPAR gamma	-	0.5973	59.73%
Honey bee toxicity	-	0.8733	87.33%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.7502	75.02%

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	97.28%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.73%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.71%	85.14%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	92.45%	88.84%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.50%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.32%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.40%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	85.42%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.18%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.92%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162855820
• LOTUS: LTS0260403
• wikiData: Q104170292