Aspergillide G
| Internal ID | f6aa0107-80e3-48a1-bd09-8262f660d0b8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R)-2-[[2-[[2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CC(C)C(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)NC(=O)C(C)N |
| SMILES (Isomeric) | C[C@@H](C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)N[C@H](CC1=CC=C(C=C1)O)C(=O)O)N |
| InChI | InChI=1S/C22H34N4O6/c1-11(2)17(26-21(30)18(12(3)4)25-19(28)13(5)23)20(29)24-16(22(31)32)10-14-6-8-15(27)9-7-14/h6-9,11-13,16-18,27H,10,23H2,1-5H3,(H,24,29)(H,25,28)(H,26,30)(H,31,32)/t13-,16+,17?,18?/m0/s1 |
| InChI Key | LODIJGLULWBSDS-WGEBEKNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34N4O6 |
| Molecular Weight | 450.50 g/mol |
| Exact Mass | 450.24783482 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | 0.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9620 | 96.20% |
| Caco-2 | - | 0.8382 | 83.82% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7083 | 70.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.4814 | 48.14% |
| P-glycoprotein inhibitior | - | 0.5980 | 59.80% |
| P-glycoprotein substrate | - | 0.5759 | 57.59% |
| CYP3A4 substrate | - | 0.5670 | 56.70% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.7951 | 79.51% |
| CYP3A4 inhibition | - | 0.8237 | 82.37% |
| CYP2C9 inhibition | - | 0.9212 | 92.12% |
| CYP2C19 inhibition | - | 0.8726 | 87.26% |
| CYP2D6 inhibition | - | 0.9574 | 95.74% |
| CYP1A2 inhibition | - | 0.9405 | 94.05% |
| CYP2C8 inhibition | - | 0.8540 | 85.40% |
| CYP inhibitory promiscuity | - | 0.9819 | 98.19% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7063 | 70.63% |
| Carcinogenicity (trinary) | Non-required | 0.6916 | 69.16% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9730 | 97.30% |
| Skin irritation | - | 0.8337 | 83.37% |
| Skin corrosion | - | 0.9568 | 95.68% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6022 | 60.22% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5255 | 52.55% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6130 | 61.30% |
| Acute Oral Toxicity (c) | III | 0.6534 | 65.34% |
| Estrogen receptor binding | - | 0.5582 | 55.82% |
| Androgen receptor binding | + | 0.6122 | 61.22% |
| Thyroid receptor binding | + | 0.5594 | 55.94% |
| Glucocorticoid receptor binding | + | 0.6166 | 61.66% |
| Aromatase binding | - | 0.6674 | 66.74% |
| PPAR gamma | + | 0.5749 | 57.49% |
| Honey bee toxicity | - | 0.9633 | 96.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.6964 | 69.64% |
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 | 99.23% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.07% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.35% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.12% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.71% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.36% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.04% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.92% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.88% | 93.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.53% | 93.67% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.69% | 92.29% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.49% | 90.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.40% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.51% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.05% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.67% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.21% | 91.11% |
| CHEMBL3308 | P55212 | Caspase-6 | 84.52% | 97.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.76% | 97.21% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 80.98% | 92.80% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.92% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.60% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591202 |
| LOTUS | LTS0271850 |
| wikiData | Q105154651 |