Chartarutine A
| Internal ID | 217045ca-75c6-4639-8bca-bbbc93da88e5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 5-[(2Z,6Z)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-4,6-dihydroxy-2,3-dihydroisoindol-1-one |
| SMILES (Canonical) | CC(=CCCC(=CCC1=C(C=C2C(=C1O)CNC2=O)O)C)CCC(C(C)(C)O)O |
| SMILES (Isomeric) | C/C(=C/CC/C(=C\CC1=C(C=C2C(=C1O)CNC2=O)O)/C)/CCC(C(C)(C)O)O |
| InChI | InChI=1S/C23H33NO5/c1-14(6-5-7-15(2)9-11-20(26)23(3,4)29)8-10-16-19(25)12-17-18(21(16)27)13-24-22(17)28/h7-8,12,20,25-27,29H,5-6,9-11,13H2,1-4H3,(H,24,28)/b14-8-,15-7- |
| InChI Key | CBPVPTUUJSJVNN-CWTCNKACSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H33NO5 |
| Molecular Weight | 403.50 g/mol |
| Exact Mass | 403.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.6321 | 63.21% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7544 | 75.44% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9287 | 92.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7067 | 70.67% |
| BSEP inhibitior | + | 0.6452 | 64.52% |
| P-glycoprotein inhibitior | - | 0.4628 | 46.28% |
| P-glycoprotein substrate | - | 0.5125 | 51.25% |
| CYP3A4 substrate | + | 0.6009 | 60.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | - | 0.9333 | 93.33% |
| CYP2C9 inhibition | - | 0.7464 | 74.64% |
| CYP2C19 inhibition | - | 0.7710 | 77.10% |
| CYP2D6 inhibition | - | 0.9015 | 90.15% |
| CYP1A2 inhibition | - | 0.5119 | 51.19% |
| CYP2C8 inhibition | - | 0.7230 | 72.30% |
| CYP inhibitory promiscuity | - | 0.7881 | 78.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8908 | 89.08% |
| Skin irritation | - | 0.7325 | 73.25% |
| Skin corrosion | - | 0.9277 | 92.77% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3992 | 39.92% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8152 | 81.52% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.9170 | 91.70% |
| Acute Oral Toxicity (c) | III | 0.5616 | 56.16% |
| Estrogen receptor binding | + | 0.6088 | 60.88% |
| Androgen receptor binding | - | 0.5606 | 56.06% |
| Thyroid receptor binding | + | 0.7288 | 72.88% |
| Glucocorticoid receptor binding | + | 0.6053 | 60.53% |
| Aromatase binding | + | 0.6609 | 66.09% |
| PPAR gamma | + | 0.8453 | 84.53% |
| Honey bee toxicity | - | 0.8343 | 83.43% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9430 | 94.30% |
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 | 99.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.13% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 97.16% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.99% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.38% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.22% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.14% | 97.25% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.05% | 95.64% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.88% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.59% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.43% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.00% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.63% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.48% | 99.17% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.42% | 92.68% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.70% | 91.03% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 82.50% | 80.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.47% | 97.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.78% | 86.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.44% | 92.88% |
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 | 139588707 |
| LOTUS | LTS0101196 |
| wikiData | Q104952628 |