[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate
| Internal ID | 8f15cd82-7db5-4ef7-bc7d-468ad310ab16 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O10/c1-8-9-22(31)36-18-11-10-14(2)12-21-28(33,15(3)25(32)37-21)24(35-17(5)30)23-26(18,6)19(34-16(4)29)13-20-27(23,7)38-20/h12,15,18-21,23-24,33H,8-11,13H2,1-7H3/b14-12-/t15-,18-,19-,20+,21-,23+,24+,26-,27+,28-/m0/s1 |
| InChI Key | JYKZNLVAPYOOQZ-PALROWDUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40O10 |
| Molecular Weight | 536.60 g/mol |
| Exact Mass | 536.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7b33bc60-8837-11ee-a402-e568e128df17.jpg "2D Structure of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16R,18S)-2,14-diacetyloxy-3-hydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | - | 0.6810 | 68.10% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6604 | 66.04% |
| OATP2B1 inhibitior | - | 0.8626 | 86.26% |
| OATP1B1 inhibitior | + | 0.8532 | 85.32% |
| OATP1B3 inhibitior | + | 0.8846 | 88.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9685 | 96.85% |
| P-glycoprotein inhibitior | + | 0.8268 | 82.68% |
| P-glycoprotein substrate | + | 0.5519 | 55.19% |
| CYP3A4 substrate | + | 0.7101 | 71.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | - | 0.5794 | 57.94% |
| CYP2C9 inhibition | - | 0.7662 | 76.62% |
| CYP2C19 inhibition | - | 0.8012 | 80.12% |
| CYP2D6 inhibition | - | 0.9365 | 93.65% |
| CYP1A2 inhibition | - | 0.6147 | 61.47% |
| CYP2C8 inhibition | + | 0.5504 | 55.04% |
| CYP inhibitory promiscuity | - | 0.8820 | 88.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5218 | 52.18% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8892 | 88.92% |
| Skin irritation | - | 0.5145 | 51.45% |
| Skin corrosion | - | 0.8706 | 87.06% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4305 | 43.05% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7709 | 77.09% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7831 | 78.31% |
| Acute Oral Toxicity (c) | III | 0.4358 | 43.58% |
| Estrogen receptor binding | + | 0.8182 | 81.82% |
| Androgen receptor binding | + | 0.6247 | 62.47% |
| Thyroid receptor binding | - | 0.5416 | 54.16% |
| Glucocorticoid receptor binding | + | 0.7867 | 78.67% |
| Aromatase binding | + | 0.7264 | 72.64% |
| PPAR gamma | + | 0.7840 | 78.40% |
| Honey bee toxicity | - | 0.7604 | 76.04% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
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 | 98.69% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.48% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.21% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.45% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.19% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.12% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.32% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.08% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.48% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.26% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.80% | 89.63% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.71% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.35% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.84% | 92.50% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.75% | 94.80% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.45% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.27% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.22% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.88% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.90% | 90.17% |
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 | 162912830 |
| LOTUS | LTS0157488 |
| wikiData | Q105137083 |