[(1S,2R,3R,4R,7R,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
| Internal ID | 7248e475-d375-422e-8518-2313b4ddc9e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3R,4R,7R,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O9/c1-12-7-8-17(31-14(3)25)22(5)10-9-16(27)23(6,29)19(22)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h9-11,13,17-20,29-30H,7-8H2,1-6H3/b12-11-/t13-,17+,18+,19+,20+,22+,23+,24+/m0/s1 |
| InChI Key | RVHOXFYBIJIBSC-CPKZJBDOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H32O9 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.20463259 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4R,7R,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f03ef990-8597-11ee-81dd-9dfe4819e5eb.jpg "2D Structure of [(1S,2R,3R,4R,7R,8Z,12R,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | - | 0.5938 | 59.38% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6760 | 67.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8626 | 86.26% |
| OATP1B3 inhibitior | + | 0.9047 | 90.47% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7521 | 75.21% |
| BSEP inhibitior | + | 0.7764 | 77.64% |
| P-glycoprotein inhibitior | + | 0.7228 | 72.28% |
| P-glycoprotein substrate | - | 0.6882 | 68.82% |
| CYP3A4 substrate | + | 0.6783 | 67.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9082 | 90.82% |
| CYP3A4 inhibition | - | 0.7391 | 73.91% |
| CYP2C9 inhibition | - | 0.9007 | 90.07% |
| CYP2C19 inhibition | - | 0.9232 | 92.32% |
| CYP2D6 inhibition | - | 0.9459 | 94.59% |
| CYP1A2 inhibition | + | 0.5164 | 51.64% |
| CYP2C8 inhibition | - | 0.6496 | 64.96% |
| CYP inhibitory promiscuity | - | 0.9040 | 90.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4488 | 44.88% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8932 | 89.32% |
| Skin irritation | + | 0.5764 | 57.64% |
| Skin corrosion | - | 0.7764 | 77.64% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5931 | 59.31% |
| skin sensitisation | - | 0.7661 | 76.61% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6957 | 69.57% |
| Acute Oral Toxicity (c) | III | 0.4093 | 40.93% |
| Estrogen receptor binding | + | 0.7386 | 73.86% |
| Androgen receptor binding | + | 0.6750 | 67.50% |
| Thyroid receptor binding | + | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | + | 0.7469 | 74.69% |
| Aromatase binding | + | 0.6171 | 61.71% |
| PPAR gamma | + | 0.6928 | 69.28% |
| Honey bee toxicity | - | 0.7974 | 79.74% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9405 | 94.05% |
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 | 97.83% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.90% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.35% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 90.23% | 94.80% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.81% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.40% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.19% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.21% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.82% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.80% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.65% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.49% | 81.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.30% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.06% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
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 | 162983005 |
| LOTUS | LTS0105896 |
| wikiData | Q105246044 |