Hemiasterlin C
| Internal ID | 5426c105-020c-48b3-9f52-e7ee8f9d61a2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(1-methylindol-3-yl)butanoyl]amino]butanoyl]amino]hex-2-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44N4O4/c1-17(2)23(15-19(5)28(36)37)33(10)27(35)24(18(3)4)31-26(34)25(30-8)29(6,7)21-16-32(9)22-14-12-11-13-20(21)22/h11-18,23-25,30H,1-10H3,(H,31,34)(H,36,37)/b19-15+/t23-,24+,25-/m1/s1 |
| InChI Key | XLMQHOWHUACFMZ-OMZRSGGISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H44N4O4 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.33625590 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| 21-Desmethylhemiasterlin |
| SCHEMBL57841 |
| CHEMBL459013 |
| NSC703080 |
| NSC-703080 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8130 | 81.30% |
| Caco-2 | - | 0.7571 | 75.71% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5738 | 57.38% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.8770 | 87.70% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.8618 | 86.18% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7858 | 78.58% |
| P-glycoprotein inhibitior | + | 0.6911 | 69.11% |
| P-glycoprotein substrate | + | 0.8978 | 89.78% |
| CYP3A4 substrate | + | 0.6763 | 67.63% |
| CYP2C9 substrate | - | 0.5930 | 59.30% |
| CYP2D6 substrate | - | 0.8730 | 87.30% |
| CYP3A4 inhibition | - | 0.6729 | 67.29% |
| CYP2C9 inhibition | - | 0.6221 | 62.21% |
| CYP2C19 inhibition | - | 0.6275 | 62.75% |
| CYP2D6 inhibition | - | 0.9103 | 91.03% |
| CYP1A2 inhibition | - | 0.6070 | 60.70% |
| CYP2C8 inhibition | + | 0.4781 | 47.81% |
| CYP inhibitory promiscuity | - | 0.7609 | 76.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6204 | 62.04% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9519 | 95.19% |
| Skin irritation | - | 0.7843 | 78.43% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7647 | 76.47% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | - | 0.8749 | 87.49% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8071 | 80.71% |
| Acute Oral Toxicity (c) | III | 0.5365 | 53.65% |
| Estrogen receptor binding | + | 0.5893 | 58.93% |
| Androgen receptor binding | + | 0.6138 | 61.38% |
| Thyroid receptor binding | + | 0.6717 | 67.17% |
| Glucocorticoid receptor binding | + | 0.6549 | 65.49% |
| Aromatase binding | + | 0.5729 | 57.29% |
| PPAR gamma | + | 0.7305 | 73.05% |
| Honey bee toxicity | - | 0.7607 | 76.07% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9430 | 94.30% |
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 | 99.43% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.66% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.20% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.63% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.25% | 94.73% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.92% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.31% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 85.27% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.25% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.07% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.45% | 90.08% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.88% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.18% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.91% | 93.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.90% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.63% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.37% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.26% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5470574 |
| LOTUS | LTS0170143 |
| wikiData | Q105330078 |