[(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate
| Internal ID | 47ea3f28-502c-4a06-b20a-018a624aea27 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate |
| SMILES (Canonical) | CC1=CC2C3(C(C4C(=CCC(C4(C(C(C1)OC(=O)C)O)C)OC(=O)C)C)OC(=O)C)C(O3)(C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C/[C@H]2[C@]3([C@H]([C@H]4C(=CC[C@@H]([C@@]4([C@H]([C@@H](C1)OC(=O)C)O)C)OC(=O)C)C)OC(=O)C)[C@@](O3)(C(=O)O2)C |
| InChI | InChI=1S/C26H34O10/c1-12-10-17(32-14(3)27)21(30)24(6)18(33-15(4)28)9-8-13(2)20(24)22(34-16(5)29)26-19(11-12)35-23(31)25(26,7)36-26/h8,11,17-22,30H,9-10H2,1-7H3/b12-11-/t17-,18+,19+,20-,21+,22+,24+,25+,26+/m1/s1 |
| InChI Key | SDXGSKBELNGLDU-HCUSGAKRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H34O10 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/338858c0-7fe9-11ee-b683-611cdc5ef04a.jpg "2D Structure of [(1S,2S,3S,7S,8S,9R,10R,12Z,14S,17R)-2,10-diacetyloxy-9-hydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-4,12-dien-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9759 | 97.59% |
| Caco-2 | - | 0.6489 | 64.89% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6986 | 69.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8801 | 88.01% |
| OATP1B3 inhibitior | - | 0.2390 | 23.90% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8952 | 89.52% |
| P-glycoprotein inhibitior | + | 0.7932 | 79.32% |
| P-glycoprotein substrate | - | 0.6354 | 63.54% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | - | 0.5406 | 54.06% |
| CYP2C9 inhibition | - | 0.8651 | 86.51% |
| CYP2C19 inhibition | - | 0.8553 | 85.53% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.7889 | 78.89% |
| CYP2C8 inhibition | - | 0.6233 | 62.33% |
| CYP inhibitory promiscuity | - | 0.8276 | 82.76% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4514 | 45.14% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9158 | 91.58% |
| Skin irritation | - | 0.5783 | 57.83% |
| Skin corrosion | - | 0.8855 | 88.55% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7073 | 70.73% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.7783 | 77.83% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6874 | 68.74% |
| Acute Oral Toxicity (c) | I | 0.4601 | 46.01% |
| Estrogen receptor binding | + | 0.7866 | 78.66% |
| Androgen receptor binding | + | 0.6971 | 69.71% |
| Thyroid receptor binding | + | 0.5541 | 55.41% |
| Glucocorticoid receptor binding | + | 0.7752 | 77.52% |
| Aromatase binding | + | 0.6498 | 64.98% |
| PPAR gamma | + | 0.7134 | 71.34% |
| Honey bee toxicity | - | 0.7732 | 77.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 95.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.61% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.43% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.80% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.00% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.46% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.43% | 94.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.05% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.98% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.98% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.49% | 97.14% |
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 | 11477661 |
| LOTUS | LTS0130950 |
| wikiData | Q105250914 |