[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate
| Internal ID | 921b83de-fca8-4829-812c-ec4437c2d51b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O13/c1-9-10-27(37)44-23-14-25(42-20(6)35)31(8)24(41-19(5)34)12-11-16(2)28(31)29(43-21(7)36)32(39)17(3)30(38)45-26(32)13-22(23)15-40-18(4)33/h11,13,17,23-26,28-29,39H,9-10,12,14-15H2,1-8H3/b22-13-/t17-,23+,24-,25+,26-,28+,29+,31+,32-/m0/s1 |
| InChI Key | LRFHJTKTRAEERT-NBCVQABPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H44O13 |
| Molecular Weight | 636.70 g/mol |
| Exact Mass | 636.27819145 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/ffcb1e90-83a8-11ee-ada1-557e8ac3975b.jpg "2D Structure of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.7689 | 76.89% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7557 | 75.57% |
| OATP2B1 inhibitior | - | 0.7196 | 71.96% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.9584 | 95.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9809 | 98.09% |
| P-glycoprotein inhibitior | + | 0.8758 | 87.58% |
| P-glycoprotein substrate | + | 0.6015 | 60.15% |
| CYP3A4 substrate | + | 0.7044 | 70.44% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.6573 | 65.73% |
| CYP2C9 inhibition | - | 0.8160 | 81.60% |
| CYP2C19 inhibition | - | 0.8558 | 85.58% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.7085 | 70.85% |
| CYP2C8 inhibition | + | 0.6135 | 61.35% |
| CYP inhibitory promiscuity | - | 0.8483 | 84.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5613 | 56.13% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | + | 0.5947 | 59.47% |
| Skin corrosion | - | 0.9396 | 93.96% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5236 | 52.36% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8928 | 89.28% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6256 | 62.56% |
| Estrogen receptor binding | + | 0.8110 | 81.10% |
| Androgen receptor binding | + | 0.6633 | 66.33% |
| Thyroid receptor binding | - | 0.5325 | 53.25% |
| Glucocorticoid receptor binding | + | 0.8284 | 82.84% |
| Aromatase binding | + | 0.6679 | 66.79% |
| PPAR gamma | + | 0.7440 | 74.40% |
| Honey bee toxicity | - | 0.6514 | 65.14% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.83% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.87% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.15% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.02% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.47% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.92% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.11% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.60% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.71% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.02% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.17% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.52% | 93.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.09% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.38% | 90.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.32% | 92.50% |
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 | 11050499 |
| LOTUS | LTS0173985 |
| wikiData | Q105156104 |