[(1S,2S,3R,4R,7S,8Z,12S,13S,14S,16S,17R)-2,14-diacetyloxy-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate
| Internal ID | 3185ee64-4ea2-41d0-bfb6-9d4a80db2e13 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3R,4R,7S,8Z,12S,13S,14S,16S,17R)-2,14-diacetyloxy-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H38O10/c1-12-8-9-19(33-15(4)27)25(7)20(34-16(5)28)11-18(30)13(2)22(25)23(35-17(6)29)26(32)14(3)24(31)36-21(26)10-12/h10,13-14,18-23,30,32H,8-9,11H2,1-7H3/b12-10-/t13-,14-,18-,19-,20-,21-,22+,23-,25-,26+/m0/s1 |
| InChI Key | VGLTWELLKWMPEH-JGCOHQNVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H38O10 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,7S,8Z,12S,13S,14S,16S,17R)-2,14-diacetyloxy-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e5080820-7f5e-11ee-ba20-a31ea56c41cb.jpg "2D Structure of [(1S,2S,3R,4R,7S,8Z,12S,13S,14S,16S,17R)-2,14-diacetyloxy-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.6395 | 63.95% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6789 | 67.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8803 | 88.03% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7021 | 70.21% |
| BSEP inhibitior | + | 0.7170 | 71.70% |
| P-glycoprotein inhibitior | + | 0.7117 | 71.17% |
| P-glycoprotein substrate | - | 0.6699 | 66.99% |
| CYP3A4 substrate | + | 0.6912 | 69.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8731 | 87.31% |
| CYP3A4 inhibition | - | 0.7348 | 73.48% |
| CYP2C9 inhibition | - | 0.9002 | 90.02% |
| CYP2C19 inhibition | - | 0.9164 | 91.64% |
| CYP2D6 inhibition | - | 0.9509 | 95.09% |
| CYP1A2 inhibition | - | 0.5895 | 58.95% |
| CYP2C8 inhibition | - | 0.6937 | 69.37% |
| CYP inhibitory promiscuity | - | 0.9528 | 95.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4920 | 49.20% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.8939 | 89.39% |
| Skin irritation | + | 0.6330 | 63.30% |
| Skin corrosion | - | 0.8497 | 84.97% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5687 | 56.87% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5518 | 55.18% |
| skin sensitisation | - | 0.7930 | 79.30% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5345 | 53.45% |
| Acute Oral Toxicity (c) | I | 0.2831 | 28.31% |
| Estrogen receptor binding | + | 0.8336 | 83.36% |
| Androgen receptor binding | + | 0.6540 | 65.40% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7688 | 76.88% |
| Aromatase binding | + | 0.6324 | 63.24% |
| PPAR gamma | + | 0.7048 | 70.48% |
| Honey bee toxicity | - | 0.7517 | 75.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9517 | 95.17% |
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 | 97.00% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.60% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.67% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.27% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.45% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.04% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.61% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.57% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.51% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.91% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.41% | 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 | 162925478 |
| LOTUS | LTS0265959 |
| wikiData | Q105285873 |