Pterulamide III
| Internal ID | 2f72fdf8-2a55-48b2-9717-c8960d60ed31 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | N-methyl-N-[(2S)-1-[methyl-[(2S,3S)-3-methyl-1-[methyl-[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S,3S)-3-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]benzamide |
| SMILES (Canonical) | CCC(C)C(C(=O)NC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)N(C)C(=O)C(C)N(C)C(=O)C1=CC=CC=C1 |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)NC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N(C)C(=O)C1=CC=CC=C1 |
| InChI | InChI=1S/C37H62N6O6/c1-15-24(7)30(32(44)38-10)42(13)36(48)28(22(3)4)39-33(45)29(23(5)6)41(12)37(49)31(25(8)16-2)43(14)34(46)26(9)40(11)35(47)27-20-18-17-19-21-27/h17-26,28-31H,15-16H2,1-14H3,(H,38,44)(H,39,45)/t24-,25-,26-,28-,29-,30-,31-/m0/s1 |
| InChI Key | VUIRIWVOQOHERQ-NCAIPCCISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H62N6O6 |
| Molecular Weight | 686.90 g/mol |
| Exact Mass | 686.47308372 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8103 | 81.03% |
| Caco-2 | - | 0.8238 | 82.38% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6578 | 65.78% |
| OATP2B1 inhibitior | + | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.8555 | 85.55% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6696 | 66.96% |
| P-glycoprotein inhibitior | + | 0.7713 | 77.13% |
| P-glycoprotein substrate | + | 0.6343 | 63.43% |
| CYP3A4 substrate | + | 0.5670 | 56.70% |
| CYP2C9 substrate | - | 0.6050 | 60.50% |
| CYP2D6 substrate | - | 0.8442 | 84.42% |
| CYP3A4 inhibition | - | 0.5876 | 58.76% |
| CYP2C9 inhibition | - | 0.8180 | 81.80% |
| CYP2C19 inhibition | - | 0.7223 | 72.23% |
| CYP2D6 inhibition | - | 0.9213 | 92.13% |
| CYP1A2 inhibition | - | 0.9085 | 90.85% |
| CYP2C8 inhibition | - | 0.6912 | 69.12% |
| CYP inhibitory promiscuity | - | 0.8012 | 80.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6563 | 65.63% |
| Carcinogenicity (trinary) | Non-required | 0.6503 | 65.03% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.9164 | 91.64% |
| Skin irritation | - | 0.7892 | 78.92% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6464 | 64.64% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6034 | 60.34% |
| skin sensitisation | - | 0.8960 | 89.60% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6333 | 63.33% |
| Acute Oral Toxicity (c) | III | 0.6617 | 66.17% |
| Estrogen receptor binding | + | 0.7359 | 73.59% |
| Androgen receptor binding | + | 0.6320 | 63.20% |
| Thyroid receptor binding | + | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | + | 0.6881 | 68.81% |
| Aromatase binding | + | 0.6006 | 60.06% |
| PPAR gamma | + | 0.7256 | 72.56% |
| Honey bee toxicity | - | 0.8844 | 88.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8751 | 87.51% |
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 | 99.03% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.67% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.57% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.27% | 99.17% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.98% | 97.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.88% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.19% | 96.09% |
| CHEMBL4072 | P07858 | Cathepsin B | 86.28% | 93.67% |
| CHEMBL5028 | O14672 | ADAM10 | 85.89% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.71% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.87% | 93.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.17% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.39% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 16091508 |
| LOTUS | LTS0040768 |
| wikiData | Q77491772 |