Usimine C
| Internal ID | c6370297-baea-4a0e-900e-dfa55dbd64c5 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamic acid and derivatives |
| IUPAC Name | (2S)-2-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H23NO10/c1-8-18(29)16(10(3)25)20-17(19(8)30)23(4)13(34-20)7-12(26)15(21(23)31)9(2)24-11(22(32)33)5-6-14(27)28/h7,11,24,29-30H,5-6H2,1-4H3,(H,27,28)(H,32,33)/t11-,23-/m0/s1 |
| InChI Key | YAJFSGDAEAKHBU-RULNZOCKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H23NO10 |
| Molecular Weight | 473.40 g/mol |
| Exact Mass | 473.13219593 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| Usimine C |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9396 | 93.96% |
| Caco-2 | - | 0.7790 | 77.90% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7240 | 72.40% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | - | 0.4087 | 40.87% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6415 | 64.15% |
| P-glycoprotein substrate | - | 0.5904 | 59.04% |
| CYP3A4 substrate | + | 0.6428 | 64.28% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8566 | 85.66% |
| CYP3A4 inhibition | - | 0.8723 | 87.23% |
| CYP2C9 inhibition | - | 0.6354 | 63.54% |
| CYP2C19 inhibition | - | 0.7111 | 71.11% |
| CYP2D6 inhibition | - | 0.8353 | 83.53% |
| CYP1A2 inhibition | - | 0.5344 | 53.44% |
| CYP2C8 inhibition | - | 0.6835 | 68.35% |
| CYP inhibitory promiscuity | + | 0.5756 | 57.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4790 | 47.90% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.8905 | 89.05% |
| Skin irritation | - | 0.7429 | 74.29% |
| Skin corrosion | - | 0.9124 | 91.24% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5539 | 55.39% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8030 | 80.30% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8603 | 86.03% |
| Acute Oral Toxicity (c) | III | 0.4666 | 46.66% |
| Estrogen receptor binding | + | 0.7386 | 73.86% |
| Androgen receptor binding | + | 0.6796 | 67.96% |
| Thyroid receptor binding | - | 0.5158 | 51.58% |
| Glucocorticoid receptor binding | + | 0.6673 | 66.73% |
| Aromatase binding | + | 0.6578 | 65.78% |
| PPAR gamma | + | 0.5853 | 58.53% |
| Honey bee toxicity | - | 0.8827 | 88.27% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9160 | 91.60% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.60% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.78% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.70% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.61% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.30% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.09% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.47% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.19% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.76% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.99% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.81% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.44% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.22% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.25% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.62% | 85.14% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.44% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.09% | 96.00% |
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 | 101865653 |
| LOTUS | LTS0106539 |
| wikiData | Q105345410 |