Chaxine C
| Internal ID | 35c0069e-eb46-42fd-bbd8-1f2aed743a2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(1R,3aR,7aR)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O4/c1-18(2)19(3)10-11-20(4)22-12-13-23-21(24(29)14-16-27(22,23)5)17-26(31)32-28(6)15-8-7-9-25(28)30/h7,9-11,17-20,22-23H,8,12-16H2,1-6H3/b11-10+,21-17-/t19?,20?,22-,23+,27-,28?/m1/s1 |
| InChI Key | HHOHGMGBNVADCJ-JHGRJPAVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H40O4 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| RefChem:125089 |
| 1201264-24-5 |
| CHEBI:214593 |
| (1-methyl-2-oxocyclohex-3-en-1-yl) (2Z)-2-[(1R,3aR,7aR)-1-[(E)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-5-oxo-1,2,3,3a,6,7-hexahydroinden-4-ylidene]acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | - | 0.6097 | 60.97% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8280 | 82.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8437 | 84.37% |
| OATP1B3 inhibitior | + | 0.8949 | 89.49% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9430 | 94.30% |
| P-glycoprotein inhibitior | + | 0.8061 | 80.61% |
| P-glycoprotein substrate | - | 0.6530 | 65.30% |
| CYP3A4 substrate | + | 0.6890 | 68.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9127 | 91.27% |
| CYP3A4 inhibition | - | 0.7538 | 75.38% |
| CYP2C9 inhibition | - | 0.8729 | 87.29% |
| CYP2C19 inhibition | - | 0.8430 | 84.30% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.9283 | 92.83% |
| CYP2C8 inhibition | - | 0.6903 | 69.03% |
| CYP inhibitory promiscuity | - | 0.8741 | 87.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5848 | 58.48% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9700 | 97.00% |
| Skin irritation | + | 0.5689 | 56.89% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4200 | 42.00% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5541 | 55.41% |
| skin sensitisation | - | 0.5909 | 59.09% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7136 | 71.36% |
| Acute Oral Toxicity (c) | IV | 0.4872 | 48.72% |
| Estrogen receptor binding | + | 0.7110 | 71.10% |
| Androgen receptor binding | + | 0.6826 | 68.26% |
| Thyroid receptor binding | + | 0.6015 | 60.15% |
| Glucocorticoid receptor binding | + | 0.7124 | 71.24% |
| Aromatase binding | - | 0.5961 | 59.61% |
| PPAR gamma | + | 0.6458 | 64.58% |
| Honey bee toxicity | - | 0.7796 | 77.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.98% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.11% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.60% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.45% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.01% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.97% | 93.67% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.24% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.49% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.62% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.79% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.52% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.25% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.61% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.83% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.47% | 86.33% |
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 | 139586023 |
| LOTUS | LTS0272091 |
| wikiData | Q77497113 |