surugapyrrole B

Details

• Internal ID: 10e4d53e-54b9-40c3-a6ee-cff73c027482
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: 3-[(1-hydroxypyrrole-2-carbonyl)amino]propanoic acid
• SMILES (Canonical): C1=CN(C(=C1)C(=O)NCCC(=O)O)O
• SMILES (Isomeric): C1=CN(C(=C1)C(=O)NCCC(=O)O)O
• InChI: InChI=1S/C8H10N2O4/c11-7(12)3-4-9-8(13)6-2-1-5-10(6)14/h1-2,5,14H,3-4H2,(H,9,13)(H,11,12)
• InChI Key: SYKRZHVRQXPZOX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀N₂O₄
• Molecular Weight: 198.18 g/mol
• Exact Mass: 198.06405680 g/mol
• Topological Polar Surface Area (TPSA): 91.60 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): -0.07
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• N-[(1-hydroxy-1H-pyrrol-2-yl)carbonyl]-beta-alanine
• 3-{[(1-hydroxy-1H-pyrrol-2-yl)carbonyl]amino}propanoic acid
• CHEBI:66535
• DTXSID101239346
• Q27135144
• 1178873-34-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8416	84.16%
Caco-2	+	0.5097	50.97%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6329	63.29%
OATP2B1 inhibitior	-	0.8657	86.57%
OATP1B1 inhibitior	+	0.9442	94.42%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8862	88.62%
BSEP inhibitior	-	0.9666	96.66%
P-glycoprotein inhibitior	-	0.9895	98.95%
P-glycoprotein substrate	-	0.7410	74.10%
CYP3A4 substrate	-	0.6821	68.21%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8947	89.47%
CYP3A4 inhibition	-	0.9069	90.69%
CYP2C9 inhibition	-	0.8447	84.47%
CYP2C19 inhibition	-	0.8421	84.21%
CYP2D6 inhibition	-	0.9056	90.56%
CYP1A2 inhibition	-	0.8148	81.48%
CYP2C8 inhibition	-	0.9186	91.86%
CYP inhibitory promiscuity	-	0.9629	96.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.5777	57.77%
Eye corrosion	-	0.9807	98.07%
Eye irritation	+	0.8562	85.62%
Skin irritation	-	0.7621	76.21%
Skin corrosion	-	0.9296	92.96%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9113	91.13%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6698	66.98%
skin sensitisation	-	0.8663	86.63%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8173	81.73%
Acute Oral Toxicity (c)	III	0.6257	62.57%
Estrogen receptor binding	-	0.8107	81.07%
Androgen receptor binding	-	0.8278	82.78%
Thyroid receptor binding	-	0.7113	71.13%
Glucocorticoid receptor binding	-	0.7063	70.63%
Aromatase binding	-	0.8015	80.15%
PPAR gamma	-	0.7099	70.99%
Honey bee toxicity	-	0.9697	96.97%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.8056	80.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.71%	90.17%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.21%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.01%	81.11%
CHEMBL4040	P28482	MAP kinase ERK2	86.99%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.60%	91.11%
CHEMBL1938211	O15054	Lysine-specific demethylase 6B	83.59%	83.33%
CHEMBL1781	P11387	DNA topoisomerase I	82.91%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 70678742
• LOTUS: LTS0222049
• wikiData: Q27135144