Topostin D (D640)
| Internal ID | 9fd557b7-374f-41f0-a9b2-8e4cf47a9a62 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-3-hydroxy-2-[[2-[[(3R)-3-(13-methyltetradecanoyloxy)hexadecanoyl]amino]acetyl]amino]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H68N2O7/c1-4-5-6-7-8-9-10-13-16-19-22-25-31(27-33(40)37-28-34(41)38-32(29-39)36(43)44)45-35(42)26-23-20-17-14-11-12-15-18-21-24-30(2)3/h30-32,39H,4-29H2,1-3H3,(H,37,40)(H,38,41)(H,43,44)/t31-,32+/m1/s1 |
| InChI Key | FYYPBKAUUIEWNN-ZWXJPIIXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H68N2O7 |
| Molecular Weight | 640.90 g/mol |
| Exact Mass | 640.50265251 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 10.90 |
| Atomic LogP (AlogP) | 7.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 32 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6762 | 67.62% |
| Caco-2 | - | 0.8366 | 83.66% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7657 | 76.57% |
| OATP2B1 inhibitior | - | 0.5618 | 56.18% |
| OATP1B1 inhibitior | + | 0.8790 | 87.90% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7200 | 72.00% |
| P-glycoprotein inhibitior | + | 0.6546 | 65.46% |
| P-glycoprotein substrate | - | 0.5316 | 53.16% |
| CYP3A4 substrate | + | 0.5765 | 57.65% |
| CYP2C9 substrate | + | 0.6240 | 62.40% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.7828 | 78.28% |
| CYP2C9 inhibition | - | 0.8793 | 87.93% |
| CYP2C19 inhibition | - | 0.8588 | 85.88% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | - | 0.8792 | 87.92% |
| CYP2C8 inhibition | - | 0.7767 | 77.67% |
| CYP inhibitory promiscuity | - | 0.8988 | 89.88% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6544 | 65.44% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | - | 0.8512 | 85.12% |
| Skin irritation | - | 0.8698 | 86.98% |
| Skin corrosion | - | 0.9697 | 96.97% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6376 | 63.76% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5115 | 51.15% |
| Acute Oral Toxicity (c) | III | 0.7196 | 71.96% |
| Estrogen receptor binding | + | 0.6273 | 62.73% |
| Androgen receptor binding | - | 0.6013 | 60.13% |
| Thyroid receptor binding | - | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | - | 0.4920 | 49.20% |
| Aromatase binding | + | 0.5459 | 54.59% |
| PPAR gamma | + | 0.5778 | 57.78% |
| Honey bee toxicity | - | 0.9213 | 92.13% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5465 | 54.65% |
| Fish aquatic toxicity | - | 0.3627 | 36.27% |
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 | 99.40% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.13% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.32% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 96.80% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.52% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.72% | 92.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.98% | 97.21% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.64% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 92.20% | 92.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.97% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.86% | 96.00% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.69% | 96.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.25% | 91.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.77% | 99.35% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.68% | 89.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.24% | 96.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.13% | 96.47% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.62% | 96.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.59% | 86.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.22% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.07% | 90.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.04% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.00% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.07% | 90.71% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.97% | 95.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.17% | 83.82% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.55% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.63% | 91.81% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 80.94% | 94.05% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.38% | 82.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.10% | 96.25% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.05% | 95.93% |
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 | 10349186 |
| LOTUS | LTS0195511 |
| wikiData | Q75067439 |