Makomotine D

Details

• Internal ID: 4f22a115-2dbe-4cda-a840-e88a9ff50ab2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
• IUPAC Name: methyl 2-[2-formyl-5-(hydroxymethyl)pyrrol-1-yl]propanoate
• InChI: InChI=1S/C10H13NO4/c1-7(10(14)15-2)11-8(5-12)3-4-9(11)6-13/h3-5,7,13H,6H2,1-2H3
• InChI Key: GDPVGSOBUOFHQM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃NO₄
• Molecular Weight: 211.21 g/mol
• Exact Mass: 211.08445790 g/mol
• Topological Polar Surface Area (TPSA): 68.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8677	86.77%
Caco-2	+	0.5733	57.33%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6058	60.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.9439	94.39%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9364	93.64%
P-glycoprotein inhibitior	-	0.9699	96.99%
P-glycoprotein substrate	-	0.8392	83.92%
CYP3A4 substrate	-	0.5741	57.41%
CYP2C9 substrate	-	0.8119	81.19%
CYP2D6 substrate	-	0.9102	91.02%
CYP3A4 inhibition	-	0.9245	92.45%
CYP2C9 inhibition	-	0.8729	87.29%
CYP2C19 inhibition	-	0.8820	88.20%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.8060	80.60%
CYP2C8 inhibition	-	0.9186	91.86%
CYP inhibitory promiscuity	-	0.8375	83.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8717	87.17%
Carcinogenicity (trinary)	Non-required	0.6229	62.29%
Eye corrosion	-	0.9710	97.10%
Eye irritation	-	0.6688	66.88%
Skin irritation	-	0.7560	75.60%
Skin corrosion	-	0.9225	92.25%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8188	81.88%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5753	57.53%
skin sensitisation	-	0.9018	90.18%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6015	60.15%
Acute Oral Toxicity (c)	III	0.5294	52.94%
Estrogen receptor binding	-	0.5488	54.88%
Androgen receptor binding	-	0.6688	66.88%
Thyroid receptor binding	-	0.8363	83.63%
Glucocorticoid receptor binding	-	0.7040	70.40%
Aromatase binding	-	0.6187	61.87%
PPAR gamma	-	0.8145	81.45%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.6459	64.59%

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	97.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.37%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.47%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.79%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.40%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.22%	96.00%
CHEMBL4208	P20618	Proteasome component C5	85.62%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.55%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102367926
• LOTUS: LTS0257201
• wikiData: Q77497278