(2,12,14,16-Tetraacetyloxy-8-chloro-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,9-dien-15-yl) 3-methylbutanoate
| Internal ID | ded9c66f-677b-434f-9147-95b6987370b7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (2,12,14,16-tetraacetyloxy-8-chloro-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,9-dien-15-yl) 3-methylbutanoate |
| SMILES (Canonical) | CC1C2C(C3=C(C(=O)OC3C(C(=CCC(C2(C(C(C1OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)C)Cl)C)OC(=O)C |
| SMILES (Isomeric) | CC1C2C(C3=C(C(=O)OC3C(C(=CCC(C2(C(C(C1OC(=O)C)OC(=O)CC(C)C)OC(=O)C)C)OC(=O)C)C)Cl)C)OC(=O)C |
| InChI | InChI=1S/C33H45ClO12/c1-14(2)13-23(39)45-30-27(42-19(7)36)17(5)25-28(43-20(8)37)24-16(4)32(40)46-29(24)26(34)15(3)11-12-22(41-18(6)35)33(25,10)31(30)44-21(9)38/h11,14,17,22,25-31H,12-13H2,1-10H3 |
| InChI Key | DCCQGHJUGGGGPA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H45ClO12 |
| Molecular Weight | 669.20 g/mol |
| Exact Mass | 668.2599546 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.14 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2,12,14,16-Tetraacetyloxy-8-chloro-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,9-dien-15-yl) 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d84aa560-85c4-11ee-a4c8-911e48baed2e.jpg "2D Structure of (2,12,14,16-Tetraacetyloxy-8-chloro-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,9-dien-15-yl) 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | - | 0.7396 | 73.96% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6338 | 63.38% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.7754 | 77.54% |
| OATP1B3 inhibitior | + | 0.7893 | 78.93% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9781 | 97.81% |
| P-glycoprotein inhibitior | + | 0.8585 | 85.85% |
| P-glycoprotein substrate | + | 0.5843 | 58.43% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9077 | 90.77% |
| CYP3A4 inhibition | - | 0.6776 | 67.76% |
| CYP2C9 inhibition | - | 0.8392 | 83.92% |
| CYP2C19 inhibition | - | 0.7689 | 76.89% |
| CYP2D6 inhibition | - | 0.9251 | 92.51% |
| CYP1A2 inhibition | - | 0.7340 | 73.40% |
| CYP2C8 inhibition | + | 0.4731 | 47.31% |
| CYP inhibitory promiscuity | - | 0.6234 | 62.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7744 | 77.44% |
| Carcinogenicity (trinary) | Danger | 0.4423 | 44.23% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.6226 | 62.26% |
| Skin corrosion | - | 0.8426 | 84.26% |
| Ames mutagenesis | - | 0.6237 | 62.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4886 | 48.86% |
| Micronuclear | - | 0.7441 | 74.41% |
| Hepatotoxicity | + | 0.6463 | 64.63% |
| skin sensitisation | - | 0.6538 | 65.38% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6131 | 61.31% |
| Acute Oral Toxicity (c) | III | 0.5724 | 57.24% |
| Estrogen receptor binding | + | 0.7770 | 77.70% |
| Androgen receptor binding | + | 0.6909 | 69.09% |
| Thyroid receptor binding | + | 0.5567 | 55.67% |
| Glucocorticoid receptor binding | + | 0.8031 | 80.31% |
| Aromatase binding | + | 0.6270 | 62.70% |
| PPAR gamma | + | 0.7306 | 73.06% |
| Honey bee toxicity | - | 0.6557 | 65.57% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 97.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.90% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.09% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.44% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.05% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.76% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.32% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.89% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.80% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.31% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.44% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.29% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.12% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.80% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.47% | 85.14% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.43% | 80.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.21% | 92.50% |
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 | 74020942 |
| LOTUS | LTS0059137 |
| wikiData | Q104975200 |