7,8-Dimethyl-10-[(3,4,5-trihydroxyoxolan-2-yl)methyl]benzo[g]pteridine-2,4-dione

Details

• Internal ID: b78126cb-ebc5-4853-92b5-a37976539248
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Alloxazines and isoalloxazines > Flavins
• IUPAC Name: 7,8-dimethyl-10-[(3,4,5-trihydroxyoxolan-2-yl)methyl]benzo[g]pteridine-2,4-dione
• InChI: InChI=1S/C17H18N4O6/c1-6-3-8-9(4-7(6)2)21(5-10-12(22)13(23)16(25)27-10)14-11(18-8)15(24)20-17(26)19-14/h3-4,10,12-13,16,22-23,25H,5H2,1-2H3,(H,20,24,26)
• InChI Key: TXUBAQVONCBFAO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈N₄O₆
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.12263431 g/mol
• Topological Polar Surface Area (TPSA): 144.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): -1.36
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5741	57.41%
Caco-2	-	0.7809	78.09%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4430	44.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8911	89.11%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9816	98.16%
BSEP inhibitior	-	0.5914	59.14%
P-glycoprotein inhibitior	-	0.7156	71.56%
P-glycoprotein substrate	-	0.8189	81.89%
CYP3A4 substrate	+	0.5604	56.04%
CYP2C9 substrate	-	0.8035	80.35%
CYP2D6 substrate	-	0.8723	87.23%
CYP3A4 inhibition	-	0.9695	96.95%
CYP2C9 inhibition	-	0.9235	92.35%
CYP2C19 inhibition	-	0.7494	74.94%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.6806	68.06%
CYP2C8 inhibition	-	0.8009	80.09%
CYP inhibitory promiscuity	-	0.9010	90.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6029	60.29%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9667	96.67%
Skin irritation	-	0.8036	80.36%
Skin corrosion	-	0.9479	94.79%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6055	60.55%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.9016	90.16%
Acute Oral Toxicity (c)	III	0.5509	55.09%
Estrogen receptor binding	+	0.6842	68.42%
Androgen receptor binding	+	0.5601	56.01%
Thyroid receptor binding	-	0.6075	60.75%
Glucocorticoid receptor binding	+	0.6110	61.10%
Aromatase binding	+	0.5247	52.47%
PPAR gamma	+	0.6134	61.34%
Honey bee toxicity	-	0.9287	92.87%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.5688	56.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.72%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.31%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.92%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.22%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.23%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.15%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.20%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.95%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.64%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.50%	95.56%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.10%	80.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.80%	94.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.75%	86.92%

Plants that contains it

• Albizia julibrissin

Cross-Links

• PubChem: 162894305
• LOTUS: LTS0169334
• wikiData: Q105267004