(15-Acetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3,14-dioxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-17-yl) 2-acetyloxyacetate
| Internal ID | 21da8b52-ea0f-47eb-af6b-7e5e6830f81d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (15-acetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3,14-dioxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-17-yl) 2-acetyloxyacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31ClO11/c1-11-9-15(30)20-24(5)8-7-16(31)25(6,37-14(4)29)19(24)22(35-17(32)10-34-13(3)28)26(38-20)12(2)23(33)36-21(26)18(11)27/h7-8,12,15,18-22,30H,1,9-10H2,2-6H3 |
| InChI Key | SRNKBZPZPHQSTQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H31ClO11 |
| Molecular Weight | 555.00 g/mol |
| Exact Mass | 554.1554895 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.17 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (15-Acetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3,14-dioxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-17-yl) 2-acetyloxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/59055790-85ea-11ee-933f-fd59a833749c.jpg "2D Structure of (15-Acetyloxy-6-chloro-9-hydroxy-2,11,15-trimethyl-7-methylidene-3,14-dioxo-4,18-dioxatetracyclo[8.7.1.01,5.011,16]octadec-12-en-17-yl) 2-acetyloxyacetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | - | 0.7905 | 79.05% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6046 | 60.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8018 | 80.18% |
| OATP1B3 inhibitior | + | 0.8130 | 81.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8151 | 81.51% |
| P-glycoprotein inhibitior | + | 0.7650 | 76.50% |
| P-glycoprotein substrate | + | 0.6451 | 64.51% |
| CYP3A4 substrate | + | 0.7070 | 70.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8901 | 89.01% |
| CYP3A4 inhibition | - | 0.6766 | 67.66% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.7954 | 79.54% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.8105 | 81.05% |
| CYP2C8 inhibition | + | 0.5657 | 56.57% |
| CYP inhibitory promiscuity | - | 0.7981 | 79.81% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8738 | 87.38% |
| Carcinogenicity (trinary) | Non-required | 0.4408 | 44.08% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8928 | 89.28% |
| Skin irritation | - | 0.5801 | 58.01% |
| Skin corrosion | - | 0.8881 | 88.81% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4231 | 42.31% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.7575 | 75.75% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7502 | 75.02% |
| Acute Oral Toxicity (c) | III | 0.5428 | 54.28% |
| Estrogen receptor binding | + | 0.7232 | 72.32% |
| Androgen receptor binding | + | 0.7211 | 72.11% |
| Thyroid receptor binding | + | 0.5873 | 58.73% |
| Glucocorticoid receptor binding | + | 0.8062 | 80.62% |
| Aromatase binding | + | 0.7122 | 71.22% |
| PPAR gamma | + | 0.6782 | 67.82% |
| Honey bee toxicity | - | 0.6682 | 66.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9753 | 97.53% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.48% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.90% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.02% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.44% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.27% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.19% | 94.45% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 93.80% | 97.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.01% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.12% | 98.03% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.42% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.25% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.87% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.88% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.32% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.56% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.36% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.20% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.15% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.67% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.58% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73820333 |
| LOTUS | LTS0036414 |
| wikiData | Q105259313 |