Calcaripeptide B
| Internal ID | 77d63629-ede6-4f93-8630-2466724541ea |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,8E,10R,13R,16S)-3-benzyl-8,10,13-trimethyl-14-oxa-1,4-diazabicyclo[14.3.0]nonadec-8-ene-2,5,7,15-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H34N2O5/c1-17-11-12-19(3)33-26(32)22-10-7-13-28(22)25(31)21(15-20-8-5-4-6-9-20)27-24(30)16-23(29)18(2)14-17/h4-6,8-9,14,17,19,21-22H,7,10-13,15-16H2,1-3H3,(H,27,30)/b18-14+/t17-,19-,21+,22+/m1/s1 |
| InChI Key | MOZMIKLMMWHPFK-OTRHEVASSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H34N2O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.24677219 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9402 | 94.02% |
| Caco-2 | - | 0.6825 | 68.25% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5375 | 53.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8511 | 85.11% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9760 | 97.60% |
| P-glycoprotein inhibitior | + | 0.9008 | 90.08% |
| P-glycoprotein substrate | + | 0.6363 | 63.63% |
| CYP3A4 substrate | + | 0.6186 | 61.86% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8897 | 88.97% |
| CYP3A4 inhibition | - | 0.8300 | 83.00% |
| CYP2C9 inhibition | - | 0.8659 | 86.59% |
| CYP2C19 inhibition | - | 0.7408 | 74.08% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.7069 | 70.69% |
| CYP2C8 inhibition | - | 0.7322 | 73.22% |
| CYP inhibitory promiscuity | - | 0.8766 | 87.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5545 | 55.45% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9812 | 98.12% |
| Skin irritation | - | 0.7803 | 78.03% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6640 | 66.40% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7767 | 77.67% |
| skin sensitisation | - | 0.8788 | 87.88% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7393 | 73.93% |
| Acute Oral Toxicity (c) | III | 0.7152 | 71.52% |
| Estrogen receptor binding | - | 0.6150 | 61.50% |
| Androgen receptor binding | + | 0.5521 | 55.21% |
| Thyroid receptor binding | - | 0.5819 | 58.19% |
| Glucocorticoid receptor binding | + | 0.6073 | 60.73% |
| Aromatase binding | - | 0.7025 | 70.25% |
| PPAR gamma | + | 0.6393 | 63.93% |
| Honey bee toxicity | - | 0.8549 | 85.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9578 | 95.78% |
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 | 99.31% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.41% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.00% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.78% | 92.97% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.90% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.62% | 97.64% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.55% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.41% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.77% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.09% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.48% | 93.03% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.22% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.94% | 97.09% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.79% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.98% | 86.33% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 83.97% | 92.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.71% | 97.14% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.84% | 95.48% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 80.01% | 87.50% |
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 | 72192560 |
| LOTUS | LTS0207536 |
| wikiData | Q75065168 |