11,20-Dichloro-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 | 83ba3f86-7593-4106-95d4-9e52c740cd9c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 11,20-dichloro-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30Cl2O6/c1-10-6-11-12-7-15-24(4)9-13(26)21(30)23(2,3)14(24)8-16(28)25(15,5)33-20(12)18(27)19(29)17(11)22(31)32-10/h10,13-16,28-29H,6-9H2,1-5H3 |
| InChI Key | AKANQXGAUVUBPO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30Cl2O6 |
| Molecular Weight | 497.40 g/mol |
| Exact Mass | 496.1419441 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 11,20-Dichloro-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/d4db1a00-85a2-11ee-bfb2-a9b2eb1fbc89.jpg "2D Structure of 11,20-Dichloro-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 | + | 0.9731 | 97.31% |
| Caco-2 | - | 0.6714 | 67.14% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6185 | 61.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7932 | 79.32% |
| OATP1B3 inhibitior | + | 0.8791 | 87.91% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8487 | 84.87% |
| P-glycoprotein inhibitior | - | 0.4393 | 43.93% |
| P-glycoprotein substrate | - | 0.5722 | 57.22% |
| CYP3A4 substrate | + | 0.7115 | 71.15% |
| CYP2C9 substrate | + | 0.6100 | 61.00% |
| CYP2D6 substrate | - | 0.8464 | 84.64% |
| CYP3A4 inhibition | - | 0.9158 | 91.58% |
| CYP2C9 inhibition | - | 0.8350 | 83.50% |
| CYP2C19 inhibition | - | 0.8748 | 87.48% |
| CYP2D6 inhibition | - | 0.9191 | 91.91% |
| CYP1A2 inhibition | - | 0.7209 | 72.09% |
| CYP2C8 inhibition | + | 0.5609 | 56.09% |
| CYP inhibitory promiscuity | - | 0.9425 | 94.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8438 | 84.38% |
| Carcinogenicity (trinary) | Danger | 0.4562 | 45.62% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8924 | 89.24% |
| Skin irritation | - | 0.6700 | 67.00% |
| Skin corrosion | - | 0.9019 | 90.19% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4798 | 47.98% |
| Micronuclear | - | 0.7141 | 71.41% |
| Hepatotoxicity | - | 0.5080 | 50.80% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4747 | 47.47% |
| Acute Oral Toxicity (c) | III | 0.4518 | 45.18% |
| Estrogen receptor binding | + | 0.6728 | 67.28% |
| Androgen receptor binding | + | 0.7230 | 72.30% |
| Thyroid receptor binding | + | 0.6861 | 68.61% |
| Glucocorticoid receptor binding | + | 0.8481 | 84.81% |
| Aromatase binding | + | 0.7421 | 74.21% |
| PPAR gamma | + | 0.6882 | 68.82% |
| Honey bee toxicity | - | 0.6960 | 69.60% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 99.41% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.20% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.35% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.63% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.90% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.30% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.04% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.22% | 96.95% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.51% | 97.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.61% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.28% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.72% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.80% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163057258 |
| LOTUS | LTS0164387 |
| wikiData | Q105095811 |