[(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate
| Internal ID | f060afcf-fe36-4234-9956-6ddc51cd3003 |
| 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-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H44O13/c1-15-10-11-24(41-20(6)34)31(9)25(42-21(7)35)14-23(44-27(37)13-17(3)40-19(5)33)16(2)12-26-32(39,18(4)30(38)45-26)29(28(15)31)43-22(8)36/h10,12,17-18,23-26,28-29,39H,11,13-14H2,1-9H3/b16-12-/t17-,18-,23+,24-,25+,26-,28+,29+,31+,32-/m0/s1 |
| InChI Key | NBKAWRPDAYLKJU-QMTXRNJQSA-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 | 1.70 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/7b0e0ff0-8564-11ee-ac7b-71a64614ff7a.jpg "2D Structure of [(1S,2R,3S,4R,7S,8Z,10R,12R,13R,14S)-2,12,14-triacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-10-yl] (3S)-3-acetyloxybutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | - | 0.7850 | 78.50% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6255 | 62.55% |
| OATP2B1 inhibitior | - | 0.5767 | 57.67% |
| OATP1B1 inhibitior | + | 0.8585 | 85.85% |
| OATP1B3 inhibitior | - | 0.2664 | 26.64% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9704 | 97.04% |
| P-glycoprotein inhibitior | + | 0.8724 | 87.24% |
| P-glycoprotein substrate | + | 0.5495 | 54.95% |
| CYP3A4 substrate | + | 0.6997 | 69.97% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.7783 | 77.83% |
| CYP2C9 inhibition | - | 0.9186 | 91.86% |
| CYP2C19 inhibition | - | 0.8963 | 89.63% |
| CYP2D6 inhibition | - | 0.9660 | 96.60% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | + | 0.4861 | 48.61% |
| CYP inhibitory promiscuity | - | 0.8890 | 88.90% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5218 | 52.18% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.9029 | 90.29% |
| Skin irritation | + | 0.5076 | 50.76% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.5137 | 51.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5503 | 55.03% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6538 | 65.38% |
| skin sensitisation | - | 0.6999 | 69.99% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5795 | 57.95% |
| Acute Oral Toxicity (c) | III | 0.4458 | 44.58% |
| Estrogen receptor binding | + | 0.7810 | 78.10% |
| Androgen receptor binding | + | 0.6853 | 68.53% |
| Thyroid receptor binding | - | 0.5376 | 53.76% |
| Glucocorticoid receptor binding | + | 0.8428 | 84.28% |
| Aromatase binding | + | 0.6667 | 66.67% |
| PPAR gamma | + | 0.7425 | 74.25% |
| Honey bee toxicity | - | 0.6514 | 65.14% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 | 97.59% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.96% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.89% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.76% | 93.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.27% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.00% | 97.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.99% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.67% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.14% | 90.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.84% | 95.50% |
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 | 162906908 |
| LOTUS | LTS0275064 |
| wikiData | Q105176822 |