(12,14-Diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl)methyl acetate
| Internal ID | 9bc47978-d7e4-4b89-a089-72d06ef2dce0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (12,14-diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl)methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H36O10/c1-13-7-9-19(34-16(4)28)25(6)20(35-17(5)29)10-8-18(12-33-15(3)27)11-21-26(32,23(30)22(13)25)14(2)24(31)36-21/h7,11,14,19-23,30,32H,8-10,12H2,1-6H3 |
| InChI Key | NBOFCORDFBBJHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H36O10 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.23084734 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.76 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (12,14-Diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0ad599e0-8575-11ee-b2e2-274a108abc30.jpg "2D Structure of (12,14-Diacetyloxy-2,3-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-9-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.7103 | 71.03% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8606 | 86.06% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8536 | 85.36% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.9441 | 94.41% |
| P-glycoprotein inhibitior | + | 0.7335 | 73.35% |
| P-glycoprotein substrate | - | 0.6124 | 61.24% |
| CYP3A4 substrate | + | 0.7085 | 70.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8752 | 87.52% |
| CYP3A4 inhibition | - | 0.8533 | 85.33% |
| CYP2C9 inhibition | - | 0.8406 | 84.06% |
| CYP2C19 inhibition | - | 0.8877 | 88.77% |
| CYP2D6 inhibition | - | 0.9418 | 94.18% |
| CYP1A2 inhibition | - | 0.6404 | 64.04% |
| CYP2C8 inhibition | + | 0.4884 | 48.84% |
| CYP inhibitory promiscuity | - | 0.9260 | 92.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5765 | 57.65% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9140 | 91.40% |
| Skin irritation | - | 0.5123 | 51.23% |
| Skin corrosion | - | 0.9328 | 93.28% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5948 | 59.48% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5434 | 54.34% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.4664 | 46.64% |
| Acute Oral Toxicity (c) | III | 0.5089 | 50.89% |
| Estrogen receptor binding | + | 0.8308 | 83.08% |
| Androgen receptor binding | + | 0.6823 | 68.23% |
| Thyroid receptor binding | - | 0.5463 | 54.63% |
| Glucocorticoid receptor binding | + | 0.7741 | 77.41% |
| Aromatase binding | + | 0.6183 | 61.83% |
| PPAR gamma | + | 0.6542 | 65.42% |
| Honey bee toxicity | - | 0.7268 | 72.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.33% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.62% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.65% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.42% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.13% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.94% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.07% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.87% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.75% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.21% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.95% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.92% | 91.19% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.71% | 89.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.67% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.21% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.66% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.17% | 94.33% |
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 | 73820766 |
| LOTUS | LTS0238530 |
| wikiData | Q105176883 |