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Azirinomycin

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 08f87375-ae52-488f-8c4e-f972c213b45a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name 3-methyl-2H-azirine-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C4H5NO2/c1-2-3(5-2)4(6)7/h3H,1H3,(H,6,7)
InChI Key NHCHAEIJXKFNRU-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C4H5NO2
Molecular Weight 99.09 g/mol
Exact Mass 99.032028402 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.09
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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3-Methyl-2H-azirine-2-carboxylic acid
31772-89-1
BRN 0385955
2H-AZIRINE-2-CARBOXYLIC ACID, 3-METHYL-
2H-Azirine-2-carboxylicacid, 3-methyl-
DTXSID10953710
AKOS006379452
3-methyl-2H-azirene-2-carboxylic acid
3-methyl-2(2h)-azirine carboxylic acid

2D Structure

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2D Structure of Azirinomycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9849 98.49%
Caco-2 - 0.7701 77.01%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.7117 71.17%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.9711 97.11%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9345 93.45%
P-glycoprotein inhibitior - 0.9811 98.11%
P-glycoprotein substrate - 0.9940 99.40%
CYP3A4 substrate - 0.7373 73.73%
CYP2C9 substrate + 0.5818 58.18%
CYP2D6 substrate - 0.9012 90.12%
CYP3A4 inhibition - 0.9511 95.11%
CYP2C9 inhibition - 0.9387 93.87%
CYP2C19 inhibition - 0.9307 93.07%
CYP2D6 inhibition - 0.9016 90.16%
CYP1A2 inhibition - 0.8565 85.65%
CYP2C8 inhibition - 0.9867 98.67%
CYP inhibitory promiscuity - 0.9910 99.10%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6526 65.26%
Carcinogenicity (trinary) Non-required 0.6806 68.06%
Eye corrosion - 0.7381 73.81%
Eye irritation + 0.9587 95.87%
Skin irritation + 0.6551 65.51%
Skin corrosion + 0.5290 52.90%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7802 78.02%
Micronuclear + 0.5600 56.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8429 84.29%
Respiratory toxicity - 0.7333 73.33%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.5568 55.68%
Acute Oral Toxicity (c) II 0.5059 50.59%
Estrogen receptor binding - 0.9314 93.14%
Androgen receptor binding - 0.8907 89.07%
Thyroid receptor binding - 0.8756 87.56%
Glucocorticoid receptor binding - 0.9322 93.22%
Aromatase binding - 0.9140 91.40%
PPAR gamma - 0.8005 80.05%
Honey bee toxicity - 0.9865 98.65%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity - 0.8989 89.89%

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
CHEMBL1293277 O15118 Niemann-Pick C1 protein 83.79% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.71% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.47% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.65% 99.23%

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 35931
LOTUS LTS0126524
wikiData Q82932617