Chartarutine H
| Internal ID | 2e59537c-210a-46a6-a6d2-12fde5a48583 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 2-[(3Z)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2-methyl-8,9-dihydropyrano[2,3-e]isoindol-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H29NO3/c1-15(2)7-5-8-16(3)9-6-11-23(4)12-10-17-20(25)13-18-19(21(17)27-23)14-24-22(18)26/h7,9-10,12-13,25H,5-6,8,11,14H2,1-4H3,(H,24,26)/b16-9- |
| InChI Key | ZBRAKDJZVQZCLV-SXGWCWSVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H29NO3 |
| Molecular Weight | 367.50 g/mol |
| Exact Mass | 367.21474379 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | - | 0.5305 | 53.05% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7872 | 78.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8138 | 81.38% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9155 | 91.55% |
| P-glycoprotein inhibitior | + | 0.6680 | 66.80% |
| P-glycoprotein substrate | + | 0.5159 | 51.59% |
| CYP3A4 substrate | + | 0.6424 | 64.24% |
| CYP2C9 substrate | - | 0.8063 | 80.63% |
| CYP2D6 substrate | - | 0.8333 | 83.33% |
| CYP3A4 inhibition | - | 0.8442 | 84.42% |
| CYP2C9 inhibition | - | 0.7473 | 74.73% |
| CYP2C19 inhibition | - | 0.7372 | 73.72% |
| CYP2D6 inhibition | - | 0.8419 | 84.19% |
| CYP1A2 inhibition | - | 0.6023 | 60.23% |
| CYP2C8 inhibition | - | 0.6122 | 61.22% |
| CYP inhibitory promiscuity | - | 0.6072 | 60.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5562 | 55.62% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8698 | 86.98% |
| Skin irritation | - | 0.7762 | 77.62% |
| Skin corrosion | - | 0.9257 | 92.57% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7652 | 76.52% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5842 | 58.42% |
| skin sensitisation | - | 0.7908 | 79.08% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7507 | 75.07% |
| Acute Oral Toxicity (c) | III | 0.6205 | 62.05% |
| Estrogen receptor binding | + | 0.8187 | 81.87% |
| Androgen receptor binding | - | 0.5342 | 53.42% |
| Thyroid receptor binding | + | 0.7504 | 75.04% |
| Glucocorticoid receptor binding | + | 0.7132 | 71.32% |
| Aromatase binding | + | 0.6962 | 69.62% |
| PPAR gamma | + | 0.8646 | 86.46% |
| Honey bee toxicity | - | 0.8282 | 82.82% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9349 | 93.49% |
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 | 99.73% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.02% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.99% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.87% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.04% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.55% | 92.88% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.61% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.93% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.42% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.25% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.13% | 91.49% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.53% | 91.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.07% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.06% | 91.03% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.98% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.95% | 99.17% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 84.12% | 80.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.88% | 95.64% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.70% | 96.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.47% | 93.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.57% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.31% | 98.59% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.05% | 91.07% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 80.95% | 80.96% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.55% | 96.77% |
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 | 139588713 |
| LOTUS | LTS0003209 |
| wikiData | Q105370793 |