7-Methyl-1,3-bis(3-methylbut-2-enyl)purine-2,6-dione

Details

• Internal ID: 9b82f9a0-9f72-4726-8688-fb817d1a14c5
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives > Xanthines
• IUPAC Name: 7-methyl-1,3-bis(3-methylbut-2-enyl)purine-2,6-dione
• SMILES (Canonical): CC(=CCN1C2=C(C(=O)N(C1=O)CC=C(C)C)N(C=N2)C)C
• SMILES (Isomeric): CC(=CCN1C2=C(C(=O)N(C1=O)CC=C(C)C)N(C=N2)C)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)6-8-19-14-13(18(5)10-17-14)15(21)20(16(19)22)9-7-12(3)4/h6-7,10H,8-9H2,1-5H3
• InChI Key: YEHJLZKHWUGOFE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂N₄O₂
• Molecular Weight: 302.37 g/mol
• Exact Mass: 302.17427596 g/mol
• Topological Polar Surface Area (TPSA): 58.40 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.6436	64.36%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7441	74.41%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8047	80.47%
P-glycoprotein inhibitior	-	0.7843	78.43%
P-glycoprotein substrate	-	0.8292	82.92%
CYP3A4 substrate	-	0.5693	56.93%
CYP2C9 substrate	-	0.7664	76.64%
CYP2D6 substrate	-	0.8844	88.44%
CYP3A4 inhibition	+	0.6162	61.62%
CYP2C9 inhibition	-	0.7407	74.07%
CYP2C19 inhibition	-	0.7689	76.89%
CYP2D6 inhibition	-	0.9411	94.11%
CYP1A2 inhibition	+	0.6180	61.80%
CYP2C8 inhibition	-	0.9531	95.31%
CYP inhibitory promiscuity	-	0.6479	64.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6585	65.85%
Eye corrosion	-	0.9847	98.47%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.8096	80.96%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6688	66.88%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8760	87.60%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.7451	74.51%
Acute Oral Toxicity (c)	III	0.4256	42.56%
Estrogen receptor binding	+	0.5440	54.40%
Androgen receptor binding	-	0.6427	64.27%
Thyroid receptor binding	+	0.5454	54.54%
Glucocorticoid receptor binding	+	0.7729	77.29%
Aromatase binding	+	0.5555	55.55%
PPAR gamma	+	0.7171	71.71%
Honey bee toxicity	-	0.8716	87.16%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8109	81.09%

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	94.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.74%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.03%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.12%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.99%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.11%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.57%	83.57%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.22%	93.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.34%	94.00%

Plants that contains it

• Bosistoa floydii

Cross-Links

• PubChem: 67659952
• LOTUS: LTS0112167
• wikiData: Q105347240