Isoterrelumamide A
| Internal ID | 76a329b5-69fd-4b31-b344-e8a6fadcdca8 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives |
| IUPAC Name | methyl 2-[[(2S,3R)-3-hydroxy-2-[(3-methyl-2,4-dioxo-1H-pteridine-6-carbonyl)amino]butanoyl]amino]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20N6O7/c1-9(27)13(17(29)23-11-7-5-4-6-10(11)19(31)33-3)24-16(28)12-8-21-15-14(22-12)18(30)26(2)20(32)25-15/h4-9,13,27H,1-3H3,(H,23,29)(H,24,28)(H,21,25,32)/t9-,13+/m1/s1 |
| InChI Key | PGFJTKVAJSTSGY-RNCFNFMXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20N6O7 |
| Molecular Weight | 456.40 g/mol |
| Exact Mass | 456.13934700 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | -1.08 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6881 | 68.81% |
| Caco-2 | - | 0.7810 | 78.10% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4074 | 40.74% |
| OATP2B1 inhibitior | - | 0.7144 | 71.44% |
| OATP1B1 inhibitior | + | 0.9019 | 90.19% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.9409 | 94.09% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6719 | 67.19% |
| P-glycoprotein inhibitior | - | 0.4816 | 48.16% |
| P-glycoprotein substrate | + | 0.5670 | 56.70% |
| CYP3A4 substrate | + | 0.6455 | 64.55% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.9279 | 92.79% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9394 | 93.94% |
| CYP1A2 inhibition | + | 0.5131 | 51.31% |
| CYP2C8 inhibition | + | 0.5477 | 54.77% |
| CYP inhibitory promiscuity | - | 0.9603 | 96.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8426 | 84.26% |
| Carcinogenicity (trinary) | Non-required | 0.6634 | 66.34% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9729 | 97.29% |
| Skin irritation | - | 0.8233 | 82.33% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6961 | 69.61% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5627 | 56.27% |
| skin sensitisation | - | 0.9291 | 92.91% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8402 | 84.02% |
| Acute Oral Toxicity (c) | III | 0.6581 | 65.81% |
| Estrogen receptor binding | - | 0.5946 | 59.46% |
| Androgen receptor binding | + | 0.6503 | 65.03% |
| Thyroid receptor binding | + | 0.5462 | 54.62% |
| Glucocorticoid receptor binding | + | 0.7140 | 71.40% |
| Aromatase binding | - | 0.6020 | 60.20% |
| PPAR gamma | + | 0.6426 | 64.26% |
| Honey bee toxicity | - | 0.8589 | 85.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7068 | 70.68% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.21% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.94% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.94% | 98.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.40% | 81.11% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.72% | 92.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.49% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.19% | 90.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.04% | 94.75% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.61% | 87.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.35% | 90.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.32% | 94.42% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 87.82% | 95.39% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.56% | 95.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.20% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.89% | 96.67% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.05% | 85.83% |
| CHEMBL3308 | P55212 | Caspase-6 | 82.61% | 97.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.14% | 99.17% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.40% | 93.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.34% | 97.25% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.27% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.05% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.92% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.68% | 89.34% |
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 | 146684420 |
| LOTUS | LTS0029782 |
| wikiData | Q105208368 |