Hemiasterlin B
| Internal ID | eb78c1a1-5e54-4877-a75b-46a31c5a0d28 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (E,4S)-4-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-3-methyl-2-(methylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42N4O4/c1-16(2)22(14-18(5)27(35)36)32(9)26(34)23(17(3)4)31-25(33)24(29-8)28(6,7)20-15-30-21-13-11-10-12-19(20)21/h10-17,22-24,29-30H,1-9H3,(H,31,33)(H,35,36)/b18-14+/t22-,23+,24-/m1/s1 |
| InChI Key | STWMUTMEDIGCPZ-PUMSQASDSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C28H42N4O4 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.32060583 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 11 |
| hemiasterlins B |
| SCHEMBL57839 |
| CHEMBL457935 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8458 | 84.58% |
| Caco-2 | - | 0.7334 | 73.34% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5818 | 58.18% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.8827 | 88.27% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8700 | 87.00% |
| P-glycoprotein inhibitior | + | 0.6828 | 68.28% |
| P-glycoprotein substrate | + | 0.7826 | 78.26% |
| CYP3A4 substrate | + | 0.6905 | 69.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | - | 0.6980 | 69.80% |
| CYP2C9 inhibition | - | 0.6448 | 64.48% |
| CYP2C19 inhibition | - | 0.6786 | 67.86% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | - | 0.5959 | 59.59% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7829 | 78.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9523 | 95.23% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6860 | 68.60% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5698 | 56.98% |
| skin sensitisation | - | 0.8746 | 87.46% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6460 | 64.60% |
| Acute Oral Toxicity (c) | III | 0.5360 | 53.60% |
| Estrogen receptor binding | + | 0.5988 | 59.88% |
| Androgen receptor binding | + | 0.5653 | 56.53% |
| Thyroid receptor binding | + | 0.6814 | 68.14% |
| Glucocorticoid receptor binding | + | 0.6698 | 66.98% |
| Aromatase binding | + | 0.5624 | 56.24% |
| PPAR gamma | + | 0.6704 | 67.04% |
| Honey bee toxicity | - | 0.7736 | 77.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9349 | 93.49% |
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 | 99.07% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.23% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 92.73% | 96.61% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.63% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 87.21% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.92% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.64% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.99% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.59% | 90.08% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.00% | 89.44% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.07% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.65% | 88.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.03% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.89% | 100.00% |
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 | 44559467 |
| LOTUS | LTS0013101 |
| wikiData | Q105260643 |