Boletocrocin C
| Internal ID | 56ad105a-bf26-49ef-a191-1de408c1bddf |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives |
| IUPAC Name | (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28N2O8/c1-3-15(2)20(22(31)32)24-18(26)13-11-9-7-5-4-6-8-10-12-17(25)23-16(21(29)30)14-19(27)28/h4-13,15-16,20H,3,14H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)(H,31,32)/b5-4+,8-6+,9-7+,12-10+,13-11+/t15-,16-,20-/m0/s1 |
| InChI Key | YTWNEOFIUIUJTG-PVVCQKLLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H28N2O8 |
| Molecular Weight | 448.50 g/mol |
| Exact Mass | 448.18456586 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 14 |
| (2S)-2-[[(2E,4E,6E,8E,10E)-12-[[(1S,2S)-1-carboxy-2-methylbutyl]amino]-12-oxododeca-2,4,6,8,10-pentaenoyl]amino]butanedioic acid |
| (2S)-2-(((2E,4E,6E,8E,10E)-12-(((1S,2S)-1-carboxy-2-methylbutyl)amino)-12-oxododeca-2,4,6,8,10-pentaenoyl)amino)butanedioic acid |
| RefChem:120897 |
| CHEBI:210421 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5639 | 56.39% |
| Caco-2 | - | 0.8324 | 83.24% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7255 | 72.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8388 | 83.88% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9588 | 95.88% |
| BSEP inhibitior | + | 0.8379 | 83.79% |
| P-glycoprotein inhibitior | - | 0.4761 | 47.61% |
| P-glycoprotein substrate | - | 0.8562 | 85.62% |
| CYP3A4 substrate | - | 0.5564 | 55.64% |
| CYP2C9 substrate | + | 0.5962 | 59.62% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8932 | 89.32% |
| CYP2C9 inhibition | - | 0.9041 | 90.41% |
| CYP2C19 inhibition | - | 0.9280 | 92.80% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.9398 | 93.98% |
| CYP2C8 inhibition | - | 0.9225 | 92.25% |
| CYP inhibitory promiscuity | - | 0.9748 | 97.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7003 | 70.03% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9519 | 95.19% |
| Skin irritation | - | 0.8364 | 83.64% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4522 | 45.22% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9300 | 93.00% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5197 | 51.97% |
| Acute Oral Toxicity (c) | III | 0.5992 | 59.92% |
| Estrogen receptor binding | - | 0.5391 | 53.91% |
| Androgen receptor binding | - | 0.5408 | 54.08% |
| Thyroid receptor binding | - | 0.5549 | 55.49% |
| Glucocorticoid receptor binding | + | 0.5406 | 54.06% |
| Aromatase binding | - | 0.5474 | 54.74% |
| PPAR gamma | + | 0.5851 | 58.51% |
| Honey bee toxicity | - | 0.9121 | 91.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.3856 | 38.56% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.08% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 94.90% | 97.06% |
| CHEMBL4801 | P29466 | Caspase-1 | 92.01% | 96.85% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.94% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.75% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.58% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.54% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.15% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.12% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.83% | 96.47% |
| CHEMBL3308 | P55212 | Caspase-6 | 83.77% | 97.56% |
| CHEMBL2334 | P42574 | Caspase-3 | 81.85% | 98.25% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.72% | 90.20% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.83% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 80.82% | 96.85% |
| CHEMBL209 | P07477 | Trypsin I | 80.55% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.20% | 89.50% |
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 | 100927523 |
| LOTUS | LTS0161729 |
| wikiData | Q77492131 |