3-Methyllumichrome

Details

• Internal ID: 41eb45bc-35fd-4bc2-b066-40f4a11e5131
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Alloxazines and isoalloxazines > Flavins
• IUPAC Name: 3,7,8-trimethyl-1H-benzo[g]pteridine-2,4-dione
• InChI: InChI=1S/C13H12N4O2/c1-6-4-8-9(5-7(6)2)15-11-10(14-8)12(18)17(3)13(19)16-11/h4-5H,1-3H3,(H,15,16,19)
• InChI Key: VKQQRZQKCNYGNQ-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂N₄O₂
• Molecular Weight: 256.26 g/mol
• Exact Mass: 256.09602564 g/mol
• Topological Polar Surface Area (TPSA): 75.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CTK1B8687
• 33174-44-6
• DTXSID50487625
• TQP1691
• 3,7,8-Trimethylbenzo[g]pteridine-2,4(1H,3H)-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.5427	54.27%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7061	70.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9685	96.85%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8569	85.69%
BSEP inhibitior	-	0.8015	80.15%
P-glycoprotein inhibitior	-	0.9133	91.33%
P-glycoprotein substrate	-	0.8558	85.58%
CYP3A4 substrate	-	0.5418	54.18%
CYP2C9 substrate	-	0.6318	63.18%
CYP2D6 substrate	-	0.8883	88.83%
CYP3A4 inhibition	-	0.9574	95.74%
CYP2C9 inhibition	-	0.9663	96.63%
CYP2C19 inhibition	-	0.9785	97.85%
CYP2D6 inhibition	-	0.9885	98.85%
CYP1A2 inhibition	+	0.7028	70.28%
CYP2C8 inhibition	-	0.9544	95.44%
CYP inhibitory promiscuity	-	0.9816	98.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6887	68.87%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8996	89.96%
Skin irritation	-	0.8643	86.43%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5283	52.83%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9417	94.17%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.6328	63.28%
Acute Oral Toxicity (c)	II	0.6420	64.20%
Estrogen receptor binding	-	0.5486	54.86%
Androgen receptor binding	+	0.5688	56.88%
Thyroid receptor binding	-	0.5437	54.37%
Glucocorticoid receptor binding	+	0.5817	58.17%
Aromatase binding	+	0.5255	52.55%
PPAR gamma	-	0.5811	58.11%
Honey bee toxicity	-	0.9521	95.21%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.7177	71.77%

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	97.78%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	95.78%	93.40%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	93.53%	98.59%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.22%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.41%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.92%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.11%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.35%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.44%	81.11%
CHEMBL1937	Q92769	Histone deacetylase 2	84.54%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.49%	97.36%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	83.06%	95.70%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.60%	94.42%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.65%	93.65%

Plants that contains it

• Petroselinum crispum

Cross-Links

• PubChem: 12316311
• NPASS: NPC278220
• LOTUS: LTS0014671
• wikiData: Q82329750