Monascumic acid

Details

• Internal ID: b9066eb4-cb7a-43a4-9891-a34218c4bacb
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-methyl-4-(2-methylpropyl)azetidine-2,4-dicarboxylic acid
• InChI: InChI=1S/C10H17NO4/c1-6(2)4-10(8(14)15)5-9(3,11-10)7(12)13/h6,11H,4-5H2,1-3H3,(H,12,13)(H,14,15)
• InChI Key: DTLNBWQUOUXKIO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₇NO₄
• Molecular Weight: 215.25 g/mol
• Exact Mass: 215.11575802 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8665	86.65%
Caco-2	-	0.6279	62.79%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4701	47.01%
OATP2B1 inhibitior	-	0.8462	84.62%
OATP1B1 inhibitior	+	0.9540	95.40%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9252	92.52%
P-glycoprotein inhibitior	-	0.9722	97.22%
P-glycoprotein substrate	-	0.8491	84.91%
CYP3A4 substrate	-	0.6261	62.61%
CYP2C9 substrate	-	0.5656	56.56%
CYP2D6 substrate	-	0.7758	77.58%
CYP3A4 inhibition	-	0.9457	94.57%
CYP2C9 inhibition	-	0.8755	87.55%
CYP2C19 inhibition	-	0.8538	85.38%
CYP2D6 inhibition	-	0.9233	92.33%
CYP1A2 inhibition	-	0.8780	87.80%
CYP2C8 inhibition	-	0.9857	98.57%
CYP inhibitory promiscuity	-	0.9902	99.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6306	63.06%
Eye corrosion	-	0.9610	96.10%
Eye irritation	+	0.6671	66.71%
Skin irritation	-	0.7621	76.21%
Skin corrosion	-	0.8428	84.28%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8891	88.91%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8361	83.61%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5447	54.47%
Acute Oral Toxicity (c)	III	0.6063	60.63%
Estrogen receptor binding	-	0.8831	88.31%
Androgen receptor binding	-	0.5483	54.83%
Thyroid receptor binding	-	0.7697	76.97%
Glucocorticoid receptor binding	-	0.8070	80.70%
Aromatase binding	-	0.6801	68.01%
PPAR gamma	-	0.7257	72.57%
Honey bee toxicity	-	0.9439	94.39%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.7014	70.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.05%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.47%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.50%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.27%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.74%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.08%	85.14%
CHEMBL4208	P20618	Proteasome component C5	80.12%	90.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.05%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44129378
• LOTUS: LTS0162491
• wikiData: Q103818693