Juglomycin C amide
| Internal ID | 254bead9-5e47-4be1-88b5-a5d92f7b4f64 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | (3S)-3-hydroxy-4-(5-hydroxy-1,4-dioxonaphthalen-2-yl)butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H13NO5/c15-12(19)6-8(16)4-7-5-11(18)13-9(14(7)20)2-1-3-10(13)17/h1-3,5,8,16-17H,4,6H2,(H2,15,19)/t8-/m0/s1 |
| InChI Key | KHLLMMQVNYFNJF-QMMMGPOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H13NO5 |
| Molecular Weight | 275.26 g/mol |
| Exact Mass | 275.07937252 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.32 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | - | 0.6684 | 66.84% |
| Blood Brain Barrier | + | 0.5121 | 51.21% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.4646 | 46.46% |
| OATP2B1 inhibitior | - | 0.7217 | 72.17% |
| OATP1B1 inhibitior | + | 0.9349 | 93.49% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.8507 | 85.07% |
| P-glycoprotein inhibitior | - | 0.9551 | 95.51% |
| P-glycoprotein substrate | - | 0.6432 | 64.32% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8163 | 81.63% |
| CYP2D6 substrate | - | 0.8472 | 84.72% |
| CYP3A4 inhibition | - | 0.6265 | 62.65% |
| CYP2C9 inhibition | - | 0.7096 | 70.96% |
| CYP2C19 inhibition | - | 0.7994 | 79.94% |
| CYP2D6 inhibition | - | 0.8256 | 82.56% |
| CYP1A2 inhibition | - | 0.5471 | 54.71% |
| CYP2C8 inhibition | - | 0.8989 | 89.89% |
| CYP inhibitory promiscuity | + | 0.5437 | 54.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8622 | 86.22% |
| Carcinogenicity (trinary) | Non-required | 0.5191 | 51.91% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9186 | 91.86% |
| Skin irritation | - | 0.8031 | 80.31% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6868 | 68.68% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6409 | 64.09% |
| skin sensitisation | - | 0.8420 | 84.20% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5532 | 55.32% |
| Acute Oral Toxicity (c) | III | 0.6514 | 65.14% |
| Estrogen receptor binding | + | 0.8018 | 80.18% |
| Androgen receptor binding | + | 0.6963 | 69.63% |
| Thyroid receptor binding | - | 0.7064 | 70.64% |
| Glucocorticoid receptor binding | + | 0.8119 | 81.19% |
| Aromatase binding | + | 0.5599 | 55.99% |
| PPAR gamma | + | 0.8112 | 81.12% |
| Honey bee toxicity | - | 0.8864 | 88.64% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.7657 | 76.57% |
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 | 98.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.40% | 99.15% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.21% | 82.69% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.18% | 96.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.69% | 96.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.05% | 98.75% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.21% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.96% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.64% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.06% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139588742 |
| LOTUS | LTS0104308 |
| wikiData | Q105141202 |