Terpeptin B
| Internal ID | ecc3f979-c752-42c5-8d81-78e49cb3ef1e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | (2S)-2-acetamido-N,3-dimethyl-N-[(2S)-3-methyl-1-[[(Z)-2-[(3S)-3-(3-methylbut-2-enyl)-2-oxo-1H-indol-3-yl]ethenyl]amino]-1-oxobutan-2-yl]butanamide |
| SMILES (Canonical) | CC(C)C(C(=O)N(C)C(C(C)C)C(=O)NC=CC1(C2=CC=CC=C2NC1=O)CC=C(C)C)NC(=O)C |
| SMILES (Isomeric) | CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N/C=C\[C@]1(C2=CC=CC=C2NC1=O)CC=C(C)C)NC(=O)C |
| InChI | InChI=1S/C28H40N4O4/c1-17(2)13-14-28(21-11-9-10-12-22(21)31-27(28)36)15-16-29-25(34)24(19(5)6)32(8)26(35)23(18(3)4)30-20(7)33/h9-13,15-16,18-19,23-24H,14H2,1-8H3,(H,29,34)(H,30,33)(H,31,36)/b16-15-/t23-,24-,28-/m0/s1 |
| InChI Key | RVCGZLLNFZYJTG-AUDVIQTNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40N4O4 |
| Molecular Weight | 496.60 g/mol |
| Exact Mass | 496.30495577 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9595 | 95.95% |
| Caco-2 | - | 0.7654 | 76.54% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6594 | 65.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8592 | 85.92% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9568 | 95.68% |
| BSEP inhibitior | + | 0.8890 | 88.90% |
| P-glycoprotein inhibitior | + | 0.7154 | 71.54% |
| P-glycoprotein substrate | + | 0.7360 | 73.60% |
| CYP3A4 substrate | + | 0.6552 | 65.52% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8322 | 83.22% |
| CYP3A4 inhibition | - | 0.5747 | 57.47% |
| CYP2C9 inhibition | - | 0.5900 | 59.00% |
| CYP2C19 inhibition | - | 0.5748 | 57.48% |
| CYP2D6 inhibition | - | 0.8684 | 86.84% |
| CYP1A2 inhibition | - | 0.5179 | 51.79% |
| CYP2C8 inhibition | - | 0.7441 | 74.41% |
| CYP inhibitory promiscuity | + | 0.6699 | 66.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6394 | 63.94% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7770 | 77.70% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6843 | 68.43% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6068 | 60.68% |
| skin sensitisation | - | 0.8473 | 84.73% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.8147 | 81.47% |
| Acute Oral Toxicity (c) | III | 0.5567 | 55.67% |
| Estrogen receptor binding | + | 0.6903 | 69.03% |
| Androgen receptor binding | + | 0.6040 | 60.40% |
| Thyroid receptor binding | + | 0.6509 | 65.09% |
| Glucocorticoid receptor binding | + | 0.7092 | 70.92% |
| Aromatase binding | + | 0.5825 | 58.25% |
| PPAR gamma | + | 0.7376 | 73.76% |
| Honey bee toxicity | - | 0.8517 | 85.17% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 | 99.19% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.16% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.74% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.38% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.92% | 92.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.91% | 90.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.61% | 90.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.84% | 93.67% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.52% | 90.08% |
| CHEMBL5028 | O14672 | ADAM10 | 86.05% | 97.50% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 85.86% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.55% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.20% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.22% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.14% | 94.73% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.71% | 95.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.52% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25170882 |
| LOTUS | LTS0034047 |
| wikiData | Q77521358 |