Ahpatinin A
| Internal ID | 4f778849-fc51-4e7b-9d0c-0ad254bb47d5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | methyl 4-[2-[[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3-hydroxy-5-phenylpentanoate |
| SMILES (Canonical) | CCCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(CC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)OC)O)O |
| SMILES (Isomeric) | CCCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(CC(=O)NC(C)C(=O)NC(CC1=CC=CC=C1)C(CC(=O)OC)O)O |
| InChI | InChI=1S/C37H61N5O9/c1-10-14-30(45)41-33(22(4)5)37(50)42-34(23(6)7)36(49)40-26(17-21(2)3)28(43)19-31(46)38-24(8)35(48)39-27(29(44)20-32(47)51-9)18-25-15-12-11-13-16-25/h11-13,15-16,21-24,26-29,33-34,43-44H,10,14,17-20H2,1-9H3,(H,38,46)(H,39,48)(H,40,49)(H,41,45)(H,42,50) |
| InChI Key | KNTOMIYQFLFZLR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H61N5O9 |
| Molecular Weight | 719.90 g/mol |
| Exact Mass | 719.44692854 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8730 | 87.30% |
| Caco-2 | - | 0.8654 | 86.54% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7826 | 78.26% |
| OATP2B1 inhibitior | + | 0.7192 | 71.92% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.9210 | 92.10% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.7558 | 75.58% |
| P-glycoprotein inhibitior | + | 0.6545 | 65.45% |
| P-glycoprotein substrate | + | 0.8275 | 82.75% |
| CYP3A4 substrate | + | 0.6373 | 63.73% |
| CYP2C9 substrate | - | 0.7850 | 78.50% |
| CYP2D6 substrate | - | 0.8169 | 81.69% |
| CYP3A4 inhibition | + | 0.5072 | 50.72% |
| CYP2C9 inhibition | - | 0.7304 | 73.04% |
| CYP2C19 inhibition | - | 0.7431 | 74.31% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | - | 0.8592 | 85.92% |
| CYP2C8 inhibition | - | 0.6041 | 60.41% |
| CYP inhibitory promiscuity | - | 0.8918 | 89.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.6894 | 68.94% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9161 | 91.61% |
| Skin irritation | - | 0.8574 | 85.74% |
| Skin corrosion | - | 0.9649 | 96.49% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4715 | 47.15% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9110 | 91.10% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4728 | 47.28% |
| Acute Oral Toxicity (c) | III | 0.7336 | 73.36% |
| Estrogen receptor binding | + | 0.7912 | 79.12% |
| Androgen receptor binding | + | 0.5822 | 58.22% |
| Thyroid receptor binding | + | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.6822 | 68.22% |
| Aromatase binding | + | 0.6417 | 64.17% |
| PPAR gamma | + | 0.6320 | 63.20% |
| Honey bee toxicity | - | 0.8910 | 89.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8503 | 85.03% |
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 | 99.96% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.32% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.48% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 94.47% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.16% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.86% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.20% | 90.20% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.42% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.19% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.52% | 97.56% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.95% | 93.04% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 84.97% | 87.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.19% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.12% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.83% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.75% | 94.73% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.01% | 97.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139589303 |
| LOTUS | LTS0055523 |
| wikiData | Q105143569 |