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Pyrostatin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID cae23082-0151-4015-b7ef-2c1de0c5e053
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
IUPAC Name 5-imino-1-methylpyrrolidine-2-carboxylic acid
SMILES (Canonical) CN1C(CCC1=N)C(=O)O
SMILES (Isomeric) CN1C(CCC1=N)C(=O)O
InChI InChI=1S/C6H10N2O2/c1-8-4(6(9)10)2-3-5(8)7/h4,7H,2-3H2,1H3,(H,9,10)
InChI Key QSAPKYUXMVZFOP-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C6H10N2O2
Molecular Weight 142.16 g/mol
Exact Mass 142.074227566 g/mol
Topological Polar Surface Area (TPSA) 64.40 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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SCHEMBL3657966
2-imino-1-methylpyrrolidine-5-carboxylic acid
5-IMINO-1-METHYLPYRROLIDINE-2-CARBOXYLIC ACID

2D Structure

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2D Structure of Pyrostatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9284 92.84%
Caco-2 + 0.5186 51.86%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.6025 60.25%
OATP2B1 inhibitior - 0.8466 84.66%
OATP1B1 inhibitior + 0.9759 97.59%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior - 0.9604 96.04%
P-glycoprotein inhibitior - 0.9927 99.27%
P-glycoprotein substrate - 0.9487 94.87%
CYP3A4 substrate - 0.6454 64.54%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8426 84.26%
CYP3A4 inhibition - 0.9279 92.79%
CYP2C9 inhibition - 0.9098 90.98%
CYP2C19 inhibition - 0.9152 91.52%
CYP2D6 inhibition - 0.9092 90.92%
CYP1A2 inhibition - 0.8402 84.02%
CYP2C8 inhibition - 0.9873 98.73%
CYP inhibitory promiscuity - 0.9801 98.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6224 62.24%
Eye corrosion - 0.9543 95.43%
Eye irritation + 0.8333 83.33%
Skin irritation - 0.6940 69.40%
Skin corrosion - 0.7600 76.00%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8047 80.47%
Micronuclear + 0.5400 54.00%
Hepatotoxicity + 0.6190 61.90%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7662 76.62%
Acute Oral Toxicity (c) III 0.5326 53.26%
Estrogen receptor binding - 0.8868 88.68%
Androgen receptor binding - 0.6593 65.93%
Thyroid receptor binding - 0.8790 87.90%
Glucocorticoid receptor binding - 0.9239 92.39%
Aromatase binding - 0.9018 90.18%
PPAR gamma - 0.8324 83.24%
Honey bee toxicity - 0.9868 98.68%
Biodegradation + 0.8750 87.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.8421 84.21%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 92.33% 96.09%
CHEMBL2581 P07339 Cathepsin D 90.51% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.32% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 81.63% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 9817800
LOTUS LTS0170250
wikiData Q105226829