(2,10,12-Triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadecan-14-yl) acetate
| Internal ID | 354e6923-7836-43f5-84fb-e7d5e3bb7143 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2,10,12-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadecan-14-yl) acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(=C)CCC(C3(C(CC(C(=C)C2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1C(=O)OC2C1(C(C3C(=C)CCC(C3(C(CC(C(=C)C2Cl)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C28H37ClO11/c1-12-9-10-20(37-16(5)31)27(8)21(38-17(6)32)11-19(36-15(4)30)13(2)23(29)25-28(35,14(3)26(34)40-25)24(22(12)27)39-18(7)33/h14,19-25,35H,1-2,9-11H2,3-8H3 |
| InChI Key | XNQIHKSUFGTAOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H37ClO11 |
| Molecular Weight | 585.00 g/mol |
| Exact Mass | 584.2024397 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.55 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (2,10,12-Triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadecan-14-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/87e8abe0-8655-11ee-97ed-af8992e1e518.jpg "2D Structure of (2,10,12-Triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9,17-dimethylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadecan-14-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.7603 | 76.03% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6582 | 65.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8625 | 86.25% |
| OATP1B3 inhibitior | - | 0.2385 | 23.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6693 | 66.93% |
| P-glycoprotein inhibitior | + | 0.7545 | 75.45% |
| P-glycoprotein substrate | - | 0.5832 | 58.32% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8780 | 87.80% |
| CYP3A4 inhibition | - | 0.8537 | 85.37% |
| CYP2C9 inhibition | - | 0.8457 | 84.57% |
| CYP2C19 inhibition | - | 0.8356 | 83.56% |
| CYP2D6 inhibition | - | 0.9131 | 91.31% |
| CYP1A2 inhibition | - | 0.6263 | 62.63% |
| CYP2C8 inhibition | + | 0.5574 | 55.74% |
| CYP inhibitory promiscuity | - | 0.9324 | 93.24% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8601 | 86.01% |
| Carcinogenicity (trinary) | Non-required | 0.4068 | 40.68% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.8821 | 88.21% |
| Skin irritation | - | 0.5567 | 55.67% |
| Skin corrosion | - | 0.8271 | 82.71% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5132 | 51.32% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.7490 | 74.90% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.8296 | 82.96% |
| Acute Oral Toxicity (c) | III | 0.5405 | 54.05% |
| Estrogen receptor binding | + | 0.7627 | 76.27% |
| Androgen receptor binding | + | 0.6601 | 66.01% |
| Thyroid receptor binding | + | 0.5637 | 56.37% |
| Glucocorticoid receptor binding | + | 0.7654 | 76.54% |
| Aromatase binding | + | 0.6377 | 63.77% |
| PPAR gamma | + | 0.7561 | 75.61% |
| Honey bee toxicity | - | 0.5950 | 59.50% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9890 | 98.90% |
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 | 95.57% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.90% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.61% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.46% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.66% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.80% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.54% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.44% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.32% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.61% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.17% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.00% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.88% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837770 |
| LOTUS | LTS0150172 |
| wikiData | Q105331907 |