Phlebopine C

Details

• Internal ID: e69190f0-2a09-410e-8f39-6a5a90c63b21
• 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: ethyl (2R)-2-[2-formyl-5-(methoxymethyl)pyrrol-1-yl]propanoate
• InChI: InChI=1S/C12H17NO4/c1-4-17-12(15)9(2)13-10(7-14)5-6-11(13)8-16-3/h5-7,9H,4,8H2,1-3H3/t9-/m1/s1
• InChI Key: SXPQRNHKSKIQRX-SECBINFHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₄
• Molecular Weight: 239.27 g/mol
• Exact Mass: 239.11575802 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.57
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9385	93.85%
Caco-2	+	0.7918	79.18%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4382	43.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8752	87.52%
OATP1B3 inhibitior	+	0.9426	94.26%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7848	78.48%
BSEP inhibitior	-	0.6506	65.06%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.9135	91.35%
CYP3A4 substrate	-	0.5193	51.93%
CYP2C9 substrate	-	0.8135	81.35%
CYP2D6 substrate	-	0.9168	91.68%
CYP3A4 inhibition	-	0.9095	90.95%
CYP2C9 inhibition	-	0.7762	77.62%
CYP2C19 inhibition	-	0.7160	71.60%
CYP2D6 inhibition	-	0.8430	84.30%
CYP1A2 inhibition	-	0.5866	58.66%
CYP2C8 inhibition	-	0.8274	82.74%
CYP inhibitory promiscuity	-	0.6301	63.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8217	82.17%
Carcinogenicity (trinary)	Non-required	0.5259	52.59%
Eye corrosion	-	0.9742	97.42%
Eye irritation	-	0.4882	48.82%
Skin irritation	-	0.7882	78.82%
Skin corrosion	-	0.9254	92.54%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6333	63.33%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	-	0.5487	54.87%
skin sensitisation	-	0.8550	85.50%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5666	56.66%
Acute Oral Toxicity (c)	III	0.5559	55.59%
Estrogen receptor binding	-	0.5619	56.19%
Androgen receptor binding	-	0.6443	64.43%
Thyroid receptor binding	-	0.7001	70.01%
Glucocorticoid receptor binding	-	0.7408	74.08%
Aromatase binding	-	0.6215	62.15%
PPAR gamma	-	0.7254	72.54%
Honey bee toxicity	-	0.9150	91.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7755	77.55%
Fish aquatic toxicity	+	0.6841	68.41%

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	93.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.23%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.75%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.78%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.89%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.10%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.61%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684125
• LOTUS: LTS0150929
• wikiData: Q105263268