Pterulamide VI
| Internal ID | 439e2530-3869-4a43-8376-02178daad326 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[benzoyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylpentanoyl]-methylamino]-3-methylbutanoic acid |
| SMILES (Canonical) | CCC(C)C(C(=O)N(C)C(C(C)C)C(=O)O)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C1=CC=CC=C1 |
| SMILES (Isomeric) | CC[C@H](C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)C1=CC=CC=C1 |
| InChI | InChI=1S/C43H72N6O8/c1-18-29(12)36(42(55)48(16)35(28(10)11)43(56)57)49(17)39(52)31(24(2)3)44-37(50)32(25(4)5)45(13)40(53)34(27(8)9)47(15)41(54)33(26(6)7)46(14)38(51)30-22-20-19-21-23-30/h19-29,31-36H,18H2,1-17H3,(H,44,50)(H,56,57)/t29-,31-,32-,33-,34-,35-,36-/m0/s1 |
| InChI Key | OJXSCBQWQXUTTR-ZBZKAUHLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C43H72N6O8 |
| Molecular Weight | 801.10 g/mol |
| Exact Mass | 800.54116328 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 4.33 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6704 | 67.04% |
| Caco-2 | - | 0.8407 | 84.07% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6776 | 67.76% |
| OATP2B1 inhibitior | + | 0.7175 | 71.75% |
| OATP1B1 inhibitior | + | 0.8544 | 85.44% |
| OATP1B3 inhibitior | + | 0.9375 | 93.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5989 | 59.89% |
| P-glycoprotein inhibitior | + | 0.7478 | 74.78% |
| P-glycoprotein substrate | + | 0.5909 | 59.09% |
| CYP3A4 substrate | + | 0.5124 | 51.24% |
| CYP2C9 substrate | - | 0.5992 | 59.92% |
| CYP2D6 substrate | - | 0.8726 | 87.26% |
| CYP3A4 inhibition | - | 0.7639 | 76.39% |
| CYP2C9 inhibition | - | 0.8547 | 85.47% |
| CYP2C19 inhibition | - | 0.8266 | 82.66% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | - | 0.9179 | 91.79% |
| CYP2C8 inhibition | - | 0.8270 | 82.70% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5889 | 58.89% |
| Carcinogenicity (trinary) | Non-required | 0.6352 | 63.52% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9070 | 90.70% |
| Skin irritation | - | 0.8237 | 82.37% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3837 | 38.37% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.9124 | 91.24% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7587 | 75.87% |
| Nephrotoxicity | - | 0.6225 | 62.25% |
| Acute Oral Toxicity (c) | III | 0.5879 | 58.79% |
| Estrogen receptor binding | + | 0.7290 | 72.90% |
| Androgen receptor binding | + | 0.5678 | 56.78% |
| Thyroid receptor binding | + | 0.5671 | 56.71% |
| Glucocorticoid receptor binding | + | 0.6948 | 69.48% |
| Aromatase binding | + | 0.5765 | 57.65% |
| PPAR gamma | + | 0.7182 | 71.82% |
| Honey bee toxicity | - | 0.9376 | 93.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9191 | 91.91% |
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 | 98.85% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.35% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.61% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.70% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.67% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.54% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.27% | 95.56% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.81% | 97.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.24% | 93.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.03% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.57% | 97.50% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 82.50% | 81.58% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.45% | 90.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.06% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.09% | 100.00% |
| CHEMBL1907588 | P02708 | Acetylcholine receptor; alpha1/beta1/delta/gamma | 80.01% | 98.33% |
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 | 16091511 |
| LOTUS | LTS0115840 |
| wikiData | Q75057047 |