Methyl 2,12,14,16-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate
| Internal ID | c2310b08-c3ec-40b8-b429-e4277e34e247 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | methyl 2,12,14,16-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate |
| SMILES (Canonical) | CC1C(CC(C2(C1C(C3(C(C(=O)OC3C=C(CCC2OC(=O)C)C(=O)OC)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1C(CC(C2(C1C(C3(C(C(=O)OC3C=C(CCC2OC(=O)C)C(=O)OC)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C29H40O13/c1-13-20(38-15(3)30)12-22(40-17(5)32)28(7)21(39-16(4)31)10-9-19(27(35)37-8)11-23-29(36,14(2)26(34)42-23)25(24(13)28)41-18(6)33/h11,13-14,20-25,36H,9-10,12H2,1-8H3 |
| InChI Key | VXLRUARRHGRFLY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O13 |
| Molecular Weight | 596.60 g/mol |
| Exact Mass | 596.24689133 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 2,12,14,16-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/47d44dc0-8041-11ee-a6f1-9f591e6995e5.jpg "2D Structure of Methyl 2,12,14,16-tetraacetyloxy-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-ene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.7206 | 72.06% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7330 | 73.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.9189 | 91.89% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.9191 | 91.91% |
| P-glycoprotein inhibitior | + | 0.8514 | 85.14% |
| P-glycoprotein substrate | - | 0.5096 | 50.96% |
| CYP3A4 substrate | + | 0.7180 | 71.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9130 | 91.30% |
| CYP3A4 inhibition | - | 0.8694 | 86.94% |
| CYP2C9 inhibition | - | 0.9389 | 93.89% |
| CYP2C19 inhibition | - | 0.9144 | 91.44% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.6035 | 60.35% |
| CYP2C8 inhibition | + | 0.5164 | 51.64% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5274 | 52.74% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.8937 | 89.37% |
| Skin irritation | - | 0.5242 | 52.42% |
| Skin corrosion | - | 0.8603 | 86.03% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4819 | 48.19% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5210 | 52.10% |
| skin sensitisation | - | 0.7993 | 79.93% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5855 | 58.55% |
| Acute Oral Toxicity (c) | III | 0.4048 | 40.48% |
| Estrogen receptor binding | + | 0.8357 | 83.57% |
| Androgen receptor binding | + | 0.6440 | 64.40% |
| Thyroid receptor binding | + | 0.5212 | 52.12% |
| Glucocorticoid receptor binding | + | 0.7657 | 76.57% |
| Aromatase binding | + | 0.6147 | 61.47% |
| PPAR gamma | + | 0.7678 | 76.78% |
| Honey bee toxicity | - | 0.7292 | 72.92% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8732 | 87.32% |
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 | 96.70% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.36% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.86% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.00% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.53% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.19% | 94.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.22% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.91% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.06% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.04% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.88% | 91.07% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.57% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.64% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73817252 |
| LOTUS | LTS0234727 |
| wikiData | Q105298573 |