Chartarutine C
| Internal ID | d845caae-6dae-40fa-9b4e-97b7b79d981e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [6-hydroxy-1-oxo-5-[(2Z,6Z)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3-dihydroisoindol-4-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H31NO6S/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18-21(25)13-19-20(14-24-23(19)26)22(18)30-31(27,28)29/h7,9,11,13,25H,5-6,8,10,12,14H2,1-4H3,(H,24,26)(H,27,28,29)/b16-9-,17-11- |
| InChI Key | PLHZJNAKOHBVNR-GESPRJTDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H31NO6S |
| Molecular Weight | 449.60 g/mol |
| Exact Mass | 449.18720888 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9575 | 95.75% |
| Caco-2 | - | 0.7298 | 72.98% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5114 | 51.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5532 | 55.32% |
| P-glycoprotein inhibitior | + | 0.7158 | 71.58% |
| P-glycoprotein substrate | - | 0.6723 | 67.23% |
| CYP3A4 substrate | + | 0.5940 | 59.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | - | 0.7487 | 74.87% |
| CYP2C9 inhibition | - | 0.7037 | 70.37% |
| CYP2C19 inhibition | - | 0.6965 | 69.65% |
| CYP2D6 inhibition | - | 0.8570 | 85.70% |
| CYP1A2 inhibition | - | 0.6831 | 68.31% |
| CYP2C8 inhibition | - | 0.6885 | 68.85% |
| CYP inhibitory promiscuity | - | 0.6091 | 60.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | + | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6266 | 62.66% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.8113 | 81.13% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6071 | 60.71% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5967 | 59.67% |
| skin sensitisation | - | 0.8260 | 82.60% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7695 | 76.95% |
| Acute Oral Toxicity (c) | III | 0.5796 | 57.96% |
| Estrogen receptor binding | + | 0.6721 | 67.21% |
| Androgen receptor binding | + | 0.6002 | 60.02% |
| Thyroid receptor binding | + | 0.6569 | 65.69% |
| Glucocorticoid receptor binding | + | 0.6253 | 62.53% |
| Aromatase binding | + | 0.6397 | 63.97% |
| PPAR gamma | + | 0.7181 | 71.81% |
| Honey bee toxicity | - | 0.8251 | 82.51% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.21% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.13% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.72% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.44% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.87% | 92.08% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.14% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.93% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.03% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.57% | 91.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.91% | 98.59% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.64% | 95.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.59% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.41% | 93.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.91% | 89.34% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.73% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.90% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.79% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.32% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.06% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.94% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.79% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.57% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588709 |
| LOTUS | LTS0062673 |
| wikiData | Q105210937 |