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Psychrophilin C

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 e0065b43-821e-4a07-8a42-fb9bca27d593
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (11S,14S)-11-methyl-14-nitro-1,9,12-triazatetracyclo[14.6.1.03,8.017,22]tricosa-3,5,7,16(23),17,19,21-heptaene-2,10,13-trione
SMILES (Canonical) CC1C(=O)NC2=CC=CC=C2C(=O)N3C=C(CC(C(=O)N1)[N+](=O)[O-])C4=CC=CC=C43
SMILES (Isomeric) C[C@H]1C(=O)NC2=CC=CC=C2C(=O)N3C=C(C[C@@H](C(=O)N1)[N+](=O)[O-])C4=CC=CC=C43
InChI InChI=1S/C21H18N4O5/c1-12-19(26)23-16-8-4-2-7-15(16)21(28)24-11-13(14-6-3-5-9-17(14)24)10-18(25(29)30)20(27)22-12/h2-9,11-12,18H,10H2,1H3,(H,22,27)(H,23,26)/t12-,18-/m0/s1
InChI Key BGXUVIBODLPBMB-SGTLLEGYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H18N4O5
Molecular Weight 406.40 g/mol
Exact Mass 406.12771969 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.97
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Psychrophilin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9433 94.33%
Caco-2 - 0.6699 66.99%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.8000 80.00%
Subcellular localzation Mitochondria 0.6887 68.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9119 91.19%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9067 90.67%
BSEP inhibitior + 0.7505 75.05%
P-glycoprotein inhibitior - 0.8094 80.94%
P-glycoprotein substrate + 0.5538 55.38%
CYP3A4 substrate + 0.6922 69.22%
CYP2C9 substrate + 0.8021 80.21%
CYP2D6 substrate - 0.8945 89.45%
CYP3A4 inhibition + 0.6957 69.57%
CYP2C9 inhibition - 0.6715 67.15%
CYP2C19 inhibition - 0.6609 66.09%
CYP2D6 inhibition - 0.8689 86.89%
CYP1A2 inhibition + 0.5412 54.12%
CYP2C8 inhibition - 0.7959 79.59%
CYP inhibitory promiscuity - 0.5883 58.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6200 62.00%
Carcinogenicity (trinary) Non-required 0.5072 50.72%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.9830 98.30%
Skin irritation - 0.7912 79.12%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis + 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4869 48.69%
Micronuclear + 0.9900 99.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.9043 90.43%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.5153 51.53%
Acute Oral Toxicity (c) III 0.6788 67.88%
Estrogen receptor binding - 0.6331 63.31%
Androgen receptor binding + 0.5571 55.71%
Thyroid receptor binding - 0.6525 65.25%
Glucocorticoid receptor binding + 0.6792 67.92%
Aromatase binding - 0.5695 56.95%
PPAR gamma + 0.6673 66.73%
Honey bee toxicity - 0.8285 82.85%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9157 91.57%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.14% 95.56%
CHEMBL2581 P07339 Cathepsin D 97.97% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.97% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.53% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.40% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.28% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.72% 99.23%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 89.28% 100.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 89.23% 96.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.12% 89.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.66% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.62% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 86.56% 91.49%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.20% 95.83%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.88% 93.40%
CHEMBL3524 P56524 Histone deacetylase 4 84.34% 92.97%
CHEMBL255 P29275 Adenosine A2b receptor 83.97% 98.59%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.48% 94.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.12% 92.12%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.05% 93.03%
CHEMBL202 P00374 Dihydrofolate reductase 83.03% 89.92%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.76% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.75% 97.09%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 82.48% 91.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.23% 96.67%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 80.62% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 80.41% 94.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.27% 85.11%

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 11407097
LOTUS LTS0149549
wikiData Q77496191