Psychrophilin G
| Internal ID | 1de261d8-2261-449e-b50c-b2090d5d94dd |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | N-[(11S,17S,18R)-18-hydroxy-2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl]-N-methylacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H26N4O5/c1-15(31)28(2)22-23(32)18-14-30(20-11-6-4-8-16(18)20)25(34)17-9-3-5-10-19(17)27-24(33)21-12-7-13-29(21)26(22)35/h3-6,8-11,14,21-23,32H,7,12-13H2,1-2H3,(H,27,33)/t21-,22-,23+/m0/s1 |
| InChI Key | IAYNRQBEAXFHSB-RJGXRXQPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H26N4O5 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.19031994 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| N-[(11S,17S,18R)-18-hydroxy-2,10,16-trioxo-1,9,15-triazapentacyclo[17.6.1.03,8.011,15.020,25]hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl]-N-methylacetamide |
| N-((11S,17S,18R)-18-hydroxy-2,10,16-trioxo-1,9,15-triazapentacyclo(17.6.1.03,8.011,15.020,25)hexacosa-3,5,7,19(26),20,22,24-heptaen-17-yl)-N-methylacetamide |
| RefChem:177072 |
| CHEMBL3341761 |
| CHEBI:222714 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8664 | 86.64% |
| Caco-2 | - | 0.6364 | 63.64% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7276 | 72.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8739 | 87.39% |
| OATP1B3 inhibitior | + | 0.9299 | 92.99% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.8359 | 83.59% |
| BSEP inhibitior | + | 0.8683 | 86.83% |
| P-glycoprotein inhibitior | + | 0.7572 | 75.72% |
| P-glycoprotein substrate | + | 0.6736 | 67.36% |
| CYP3A4 substrate | + | 0.7384 | 73.84% |
| CYP2C9 substrate | + | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8658 | 86.58% |
| CYP3A4 inhibition | - | 0.7851 | 78.51% |
| CYP2C9 inhibition | - | 0.9011 | 90.11% |
| CYP2C19 inhibition | - | 0.8950 | 89.50% |
| CYP2D6 inhibition | - | 0.9025 | 90.25% |
| CYP1A2 inhibition | - | 0.8349 | 83.49% |
| CYP2C8 inhibition | - | 0.6544 | 65.44% |
| CYP inhibitory promiscuity | - | 0.7840 | 78.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6403 | 64.03% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9856 | 98.56% |
| Skin irritation | - | 0.8225 | 82.25% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6816 | 68.16% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6461 | 64.61% |
| skin sensitisation | - | 0.9287 | 92.87% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6873 | 68.73% |
| Acute Oral Toxicity (c) | III | 0.6857 | 68.57% |
| Estrogen receptor binding | - | 0.5943 | 59.43% |
| Androgen receptor binding | + | 0.6504 | 65.04% |
| Thyroid receptor binding | - | 0.5335 | 53.35% |
| Glucocorticoid receptor binding | + | 0.7044 | 70.44% |
| Aromatase binding | - | 0.5934 | 59.34% |
| PPAR gamma | + | 0.5635 | 56.35% |
| Honey bee toxicity | - | 0.8333 | 83.33% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8091 | 80.91% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.48% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.08% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.07% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.26% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.80% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.57% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.39% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.33% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.05% | 89.00% |
| CHEMBL204 | P00734 | Thrombin | 95.91% | 96.01% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.15% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.83% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.86% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.52% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.88% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.47% | 95.62% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.86% | 94.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.08% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 81.59% | 90.71% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.34% | 96.67% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.11% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101888575 |
| LOTUS | LTS0219795 |
| wikiData | Q105036353 |