[(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S)-2,14,16-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate
| Internal ID | 5d3d2dba-eacb-4a5d-ad8d-a08c79894efd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S)-2,14,16-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O11/c1-13-9-10-21(36-17(5)30)27(8)22(37-18(6)31)12-20(35-16(4)29)14(2)24(27)25(38-19(7)32)28(34)15(3)26(33)39-23(28)11-13/h11,15,20-25,34H,2,9-10,12H2,1,3-8H3/b13-11-/t15-,20+,21-,22-,23-,24+,25-,27-,28-/m1/s1 |
| InChI Key | RIPTXEYETNEHKC-OWYJHPNDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O11 |
| Molecular Weight | 550.60 g/mol |
| Exact Mass | 550.24141202 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.33 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S)-2,14,16-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/400b7910-8258-11ee-9d0b-fb35b06406b5.jpg "2D Structure of [(1R,2R,3R,4S,7R,8Z,12R,13R,14R,16S)-2,14,16-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | - | 0.6603 | 66.03% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6472 | 64.72% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8896 | 88.96% |
| OATP1B3 inhibitior | - | 0.2546 | 25.46% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.8583 | 85.83% |
| P-glycoprotein inhibitior | + | 0.8252 | 82.52% |
| P-glycoprotein substrate | - | 0.6327 | 63.27% |
| CYP3A4 substrate | + | 0.6911 | 69.11% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.7080 | 70.80% |
| CYP2C9 inhibition | - | 0.9090 | 90.90% |
| CYP2C19 inhibition | - | 0.8795 | 87.95% |
| CYP2D6 inhibition | - | 0.9558 | 95.58% |
| CYP1A2 inhibition | + | 0.6014 | 60.14% |
| CYP2C8 inhibition | + | 0.5052 | 50.52% |
| CYP inhibitory promiscuity | - | 0.9543 | 95.43% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8493 | 84.93% |
| Skin irritation | + | 0.5958 | 59.58% |
| Skin corrosion | - | 0.8346 | 83.46% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5792 | 57.92% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5785 | 57.85% |
| skin sensitisation | - | 0.7454 | 74.54% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4914 | 49.14% |
| Acute Oral Toxicity (c) | III | 0.4610 | 46.10% |
| Estrogen receptor binding | + | 0.8016 | 80.16% |
| Androgen receptor binding | + | 0.6687 | 66.87% |
| Thyroid receptor binding | - | 0.4886 | 48.86% |
| Glucocorticoid receptor binding | + | 0.7874 | 78.74% |
| Aromatase binding | + | 0.6017 | 60.17% |
| PPAR gamma | + | 0.7523 | 75.23% |
| Honey bee toxicity | - | 0.7285 | 72.85% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 | 95.19% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.37% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.25% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.05% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.88% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.91% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.56% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.97% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.44% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.37% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.92% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.14% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.49% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.65% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.47% | 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 | 163062135 |
| LOTUS | LTS0161789 |
| wikiData | Q105237042 |