11-Chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
| Internal ID | 5125868d-cf80-4e23-a215-bfb4b306d125 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione |
| SMILES (Canonical) | CC1CC2=C3CC4C5(CCC(=O)C(C5CC(C4(OC3=C(C(=C2C(=O)O1)O)Cl)C)O)(C)C)C |
| SMILES (Isomeric) | CC1CC2=C3CC4C5(CCC(=O)C(C5CC(C4(OC3=C(C(=C2C(=O)O1)O)Cl)C)O)(C)C)C |
| InChI | InChI=1S/C25H31ClO6/c1-11-8-12-13-9-15-24(4)7-6-16(27)23(2,3)14(24)10-17(28)25(15,5)32-21(13)19(26)20(29)18(12)22(30)31-11/h11,14-15,17,28-29H,6-10H2,1-5H3 |
| InChI Key | JNXFWWUYFSVCSO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31ClO6 |
| Molecular Weight | 463.00 g/mol |
| Exact Mass | 462.1809164 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 11-Chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bd70f5a0-80c1-11ee-b9b0-1b7f4a2d9f08.jpg "2D Structure of 11-Chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9621 | 96.21% |
| Caco-2 | - | 0.6185 | 61.85% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7014 | 70.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8203 | 82.03% |
| OATP1B3 inhibitior | + | 0.8647 | 86.47% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8794 | 87.94% |
| P-glycoprotein inhibitior | - | 0.4758 | 47.58% |
| P-glycoprotein substrate | - | 0.6514 | 65.14% |
| CYP3A4 substrate | + | 0.7115 | 71.15% |
| CYP2C9 substrate | + | 0.6101 | 61.01% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.9362 | 93.62% |
| CYP2C9 inhibition | - | 0.8418 | 84.18% |
| CYP2C19 inhibition | - | 0.8849 | 88.49% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.6865 | 68.65% |
| CYP2C8 inhibition | + | 0.5958 | 59.58% |
| CYP inhibitory promiscuity | - | 0.9553 | 95.53% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8238 | 82.38% |
| Carcinogenicity (trinary) | Non-required | 0.4538 | 45.38% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.8613 | 86.13% |
| Skin irritation | - | 0.6596 | 65.96% |
| Skin corrosion | - | 0.8913 | 89.13% |
| Ames mutagenesis | - | 0.5528 | 55.28% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5149 | 51.49% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8519 | 85.19% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7326 | 73.26% |
| Acute Oral Toxicity (c) | III | 0.5197 | 51.97% |
| Estrogen receptor binding | + | 0.7206 | 72.06% |
| Androgen receptor binding | + | 0.7134 | 71.34% |
| Thyroid receptor binding | + | 0.6521 | 65.21% |
| Glucocorticoid receptor binding | + | 0.8622 | 86.22% |
| Aromatase binding | + | 0.7720 | 77.20% |
| PPAR gamma | + | 0.7067 | 70.67% |
| Honey bee toxicity | - | 0.7380 | 73.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9947 | 99.47% |
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 | 99.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.81% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.01% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.83% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.80% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.38% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.93% | 97.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.45% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.84% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.43% | 89.34% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.66% | 94.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.72% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.93% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.87% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.01% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815906 |
| LOTUS | LTS0089377 |
| wikiData | Q105132166 |