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Psychrophilin A

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 d5e67da0-b598-47c2-b846-b7ff2296dbda
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (11S,17S)-17-nitro-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaene-2,10,16-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H20N4O5/c28-21-19-10-5-11-25(19)23(30)20(27(31)32)12-14-13-26(18-9-4-2-6-15(14)18)22(29)16-7-1-3-8-17(16)24-21/h1-4,6-9,13,19-20H,5,10-12H2,(H,24,28)/t19-,20-/m0/s1
InChI Key YQOXDTHSLKEXLH-PMACEKPBSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C23H20N4O5
Molecular Weight 432.40 g/mol
Exact Mass 432.14336975 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.46
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Psychrophilin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9631 96.31%
Caco-2 - 0.7903 79.03%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.7552 75.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8997 89.97%
OATP1B3 inhibitior + 0.9297 92.97%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5820 58.20%
BSEP inhibitior + 0.8950 89.50%
P-glycoprotein inhibitior - 0.4850 48.50%
P-glycoprotein substrate + 0.5157 51.57%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate + 0.5958 59.58%
CYP2D6 substrate - 0.8812 88.12%
CYP3A4 inhibition + 0.7160 71.60%
CYP2C9 inhibition - 0.5804 58.04%
CYP2C19 inhibition + 0.6459 64.59%
CYP2D6 inhibition - 0.8332 83.32%
CYP1A2 inhibition + 0.5174 51.74%
CYP2C8 inhibition - 0.7088 70.88%
CYP inhibitory promiscuity + 0.5245 52.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.4736 47.36%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9844 98.44%
Skin irritation - 0.7706 77.06%
Skin corrosion - 0.9302 93.02%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5152 51.52%
Micronuclear + 0.9800 98.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7021 70.21%
Acute Oral Toxicity (c) III 0.6440 64.40%
Estrogen receptor binding - 0.5544 55.44%
Androgen receptor binding + 0.6380 63.80%
Thyroid receptor binding - 0.6403 64.03%
Glucocorticoid receptor binding + 0.6139 61.39%
Aromatase binding - 0.5318 53.18%
PPAR gamma + 0.6697 66.97%
Honey bee toxicity - 0.8161 81.61%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9595 95.95%

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
CHEMBL3524 P56524 Histone deacetylase 4 98.84% 92.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.96% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.90% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.77% 82.69%
CHEMBL240 Q12809 HERG 96.20% 89.76%
CHEMBL1902 P62942 FK506-binding protein 1A 95.52% 97.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.30% 96.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.53% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.34% 99.23%
CHEMBL5805 Q9NR97 Toll-like receptor 8 92.15% 96.25%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.23% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.51% 96.31%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.22% 93.40%
CHEMBL228 P31645 Serotonin transporter 89.01% 95.51%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 88.42% 95.83%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.40% 90.08%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 88.25% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.39% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.11% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.03% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.88% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 86.64% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.33% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.19% 97.64%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.97% 94.78%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.43% 90.71%
CHEMBL4531 P17931 Galectin-3 84.33% 96.90%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.02% 94.50%
CHEMBL1978 P11511 Cytochrome P450 19A1 82.71% 91.76%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.88% 100.00%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 81.88% 91.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.79% 92.12%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.54% 96.67%
CHEMBL1951 P21397 Monoamine oxidase A 80.25% 91.49%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.23% 92.67%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.19% 95.48%

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 21578956
LOTUS LTS0133814
wikiData Q77625143