Dolastatin C
| Internal ID | 6df99953-0f8d-4406-8dbb-cd65de44698f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides |
| IUPAC Name | [(2S,3S)-1-[[(2S,3S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxopentan-2-yl] (2S,3S)-2-(dimethylamino)-3-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H57N5O6/c1-10-22(4)28(39(9)34(44)30(24(6)12-3)46-35(45)29(38(7)8)23(5)11-2)33(43)40-20-16-19-27(40)32(42)37-26(31(36)41)21-25-17-14-13-15-18-25/h13-15,17-18,22-24,26-30H,10-12,16,19-21H2,1-9H3,(H2,36,41)(H,37,42)/t22-,23-,24-,26-,27-,28-,29-,30-/m0/s1 |
| InChI Key | RJSFPTVCPZTERP-SOBFNXCJSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C35H57N5O6 |
| Molecular Weight | 643.90 g/mol |
| Exact Mass | 643.43088455 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| SCHEMBL29711209 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6747 | 67.47% |
| Caco-2 | - | 0.8107 | 81.07% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4577 | 45.77% |
| OATP2B1 inhibitior | - | 0.5657 | 56.57% |
| OATP1B1 inhibitior | + | 0.8954 | 89.54% |
| OATP1B3 inhibitior | + | 0.9347 | 93.47% |
| MATE1 inhibitior | - | 0.8817 | 88.17% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8777 | 87.77% |
| P-glycoprotein inhibitior | + | 0.7915 | 79.15% |
| P-glycoprotein substrate | + | 0.7589 | 75.89% |
| CYP3A4 substrate | + | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.7156 | 71.56% |
| CYP3A4 inhibition | + | 0.5072 | 50.72% |
| CYP2C9 inhibition | - | 0.8032 | 80.32% |
| CYP2C19 inhibition | - | 0.6612 | 66.12% |
| CYP2D6 inhibition | - | 0.8781 | 87.81% |
| CYP1A2 inhibition | - | 0.7003 | 70.03% |
| CYP2C8 inhibition | - | 0.6888 | 68.88% |
| CYP inhibitory promiscuity | - | 0.8922 | 89.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6560 | 65.60% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.8001 | 80.01% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6663 | 66.63% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7941 | 79.41% |
| skin sensitisation | - | 0.8953 | 89.53% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8161 | 81.61% |
| Acute Oral Toxicity (c) | III | 0.6608 | 66.08% |
| Estrogen receptor binding | + | 0.7540 | 75.40% |
| Androgen receptor binding | + | 0.6543 | 65.43% |
| Thyroid receptor binding | + | 0.5670 | 56.70% |
| Glucocorticoid receptor binding | + | 0.7014 | 70.14% |
| Aromatase binding | + | 0.6035 | 60.35% |
| PPAR gamma | + | 0.7333 | 73.33% |
| Honey bee toxicity | - | 0.8318 | 83.18% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8189 | 81.89% |
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 | 99.76% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.63% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.43% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.94% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.93% | 96.61% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.81% | 98.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.84% | 91.81% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.05% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.87% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.16% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.81% | 95.89% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.72% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.57% | 96.47% |
| CHEMBL5028 | O14672 | ADAM10 | 87.30% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.29% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.18% | 93.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.97% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.88% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.61% | 82.69% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 83.96% | 98.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.63% | 90.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 81.28% | 96.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.97% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.90% | 93.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.87% | 90.20% |
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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| PubChem | 10371988 |
| LOTUS | LTS0092723 |
| wikiData | Q105237759 |