Pterulamide IV
| Internal ID | a38028ec-3f42-4fb9-8d87-e2aa4d0505b5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S,3S)-N,3-dimethyl-2-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2S,3S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]butanoyl]amino]butanoyl]amino]pentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H64N6O6/c1-15-26(7)33(35(47)40-10)44(13)38(50)31(24(3)4)41-36(48)32(25(5)6)43(12)39(51)34(27(8)16-2)45(14)37(49)28(9)42(11)30(46)23-22-29-20-18-17-19-21-29/h17-28,31-34H,15-16H2,1-14H3,(H,40,47)(H,41,48)/b23-22+/t26-,27-,28-,31-,32-,33-,34-/m0/s1 |
| InChI Key | MTNPSCWSPJPMKI-ITPAOENGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C39H64N6O6 |
| Molecular Weight | 713.00 g/mol |
| Exact Mass | 712.48873378 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 18 |
| CHEMBL502852 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8740 | 87.40% |
| Caco-2 | - | 0.8243 | 82.43% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6665 | 66.65% |
| OATP2B1 inhibitior | + | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8383 | 83.83% |
| OATP1B3 inhibitior | + | 0.9396 | 93.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6186 | 61.86% |
| P-glycoprotein inhibitior | + | 0.7601 | 76.01% |
| P-glycoprotein substrate | + | 0.5933 | 59.33% |
| CYP3A4 substrate | + | 0.5924 | 59.24% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.8636 | 86.36% |
| CYP3A4 inhibition | + | 0.5818 | 58.18% |
| CYP2C9 inhibition | - | 0.7729 | 77.29% |
| CYP2C19 inhibition | - | 0.6958 | 69.58% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.8891 | 88.91% |
| CYP2C8 inhibition | - | 0.5791 | 57.91% |
| CYP inhibitory promiscuity | - | 0.7351 | 73.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6663 | 66.63% |
| Carcinogenicity (trinary) | Non-required | 0.6308 | 63.08% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.9128 | 91.28% |
| Skin irritation | - | 0.7757 | 77.57% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3884 | 38.84% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5466 | 54.66% |
| skin sensitisation | - | 0.8768 | 87.68% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7407 | 74.07% |
| Acute Oral Toxicity (c) | III | 0.6585 | 65.85% |
| Estrogen receptor binding | + | 0.7369 | 73.69% |
| Androgen receptor binding | + | 0.7013 | 70.13% |
| Thyroid receptor binding | + | 0.5965 | 59.65% |
| Glucocorticoid receptor binding | + | 0.6804 | 68.04% |
| Aromatase binding | + | 0.5984 | 59.84% |
| PPAR gamma | + | 0.7231 | 72.31% |
| Honey bee toxicity | - | 0.8300 | 83.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.03% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.30% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.25% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.61% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.61% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.04% | 90.24% |
| CHEMBL5028 | O14672 | ADAM10 | 87.91% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.27% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.14% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.85% | 90.00% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.49% | 97.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.12% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.66% | 89.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.35% | 96.47% |
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 | 16091509 |
| LOTUS | LTS0027450 |
| wikiData | Q77280741 |