JG002Cpa
| Internal ID | 1a0a9884-26ce-4525-bb25-6573e8131de7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3S,6S,9S,12S,15S)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-7,9-dimethyl-12-(2-methylpropyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H43N5O6/c1-20(2)17-25-29(40)34-21(3)32(43)37(4)28(19-22-9-6-5-7-10-22)31(42)36-26(18-23-12-14-24(39)15-13-23)33(44)38-16-8-11-27(38)30(41)35-25/h5-7,9-10,12-15,20-21,25-28,39H,8,11,16-19H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)/t21-,25-,26-,27-,28-/m0/s1 |
| InChI Key | GIVLJWPIFFDBBC-OZDPOCAXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H43N5O6 |
| Molecular Weight | 605.70 g/mol |
| Exact Mass | 605.32133411 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8023 | 80.23% |
| Caco-2 | - | 0.8052 | 80.52% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7363 | 73.63% |
| OATP2B1 inhibitior | - | 0.5676 | 56.76% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7564 | 75.64% |
| BSEP inhibitior | + | 0.9730 | 97.30% |
| P-glycoprotein inhibitior | + | 0.8267 | 82.67% |
| P-glycoprotein substrate | + | 0.8793 | 87.93% |
| CYP3A4 substrate | + | 0.6649 | 66.49% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.6814 | 68.14% |
| CYP2C9 inhibition | - | 0.7897 | 78.97% |
| CYP2C19 inhibition | - | 0.8209 | 82.09% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.9692 | 96.92% |
| CYP2C8 inhibition | + | 0.5120 | 51.20% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6930 | 69.30% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9531 | 95.31% |
| Skin irritation | - | 0.7865 | 78.65% |
| Skin corrosion | - | 0.9300 | 93.00% |
| Ames mutagenesis | - | 0.6745 | 67.45% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4448 | 44.48% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5936 | 59.36% |
| skin sensitisation | - | 0.9093 | 90.93% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7971 | 79.71% |
| Acute Oral Toxicity (c) | III | 0.7291 | 72.91% |
| Estrogen receptor binding | + | 0.7325 | 73.25% |
| Androgen receptor binding | + | 0.7045 | 70.45% |
| Thyroid receptor binding | + | 0.5849 | 58.49% |
| Glucocorticoid receptor binding | + | 0.7591 | 75.91% |
| Aromatase binding | - | 0.5113 | 51.13% |
| PPAR gamma | + | 0.7852 | 78.52% |
| Honey bee toxicity | - | 0.8623 | 86.23% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9724 | 97.24% |
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 | 99.93% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.51% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.29% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.97% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.88% | 90.93% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.88% | 92.97% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.76% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.49% | 97.64% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.41% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.01% | 93.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.46% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.06% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.47% | 95.89% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.94% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.02% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.68% | 95.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.83% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.43% | 97.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.18% | 89.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.91% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.15% | 94.45% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.06% | 96.31% |
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.
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| There are no matching plants. |
| PubChem | 146683043 |
| LOTUS | LTS0014068 |
| wikiData | Q105009236 |