[(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate
| Internal ID | a7c0ab62-d09b-40a2-9b9a-69d519ab596c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O14/c1-12-11-18-28(37,27(8,36)24(34)42-18)23(41-16(5)32)21-25(6,10-9-17(26(21,7)35)38-13(2)29)22(40-15(4)31)19(33)20(12)39-14(3)30/h9-11,17-23,33,35-37H,1-8H3/b12-11-/t17-,18+,19-,20+,21-,22-,23+,25-,26-,27-,28+/m1/s1 |
| InChI Key | WRMRTVQZNMWLDP-WSIMCOABSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H38O14 |
| Molecular Weight | 598.60 g/mol |
| Exact Mass | 598.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.62 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d43dd880-7ed8-11ee-ae67-91e077ef9adb.jpg "2D Structure of [(1S,2S,3S,4S,7S,8Z,10S,11R,12S,13R,16R,17S)-2,10,12-triacetyloxy-3,4,11,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9585 | 95.85% |
| Caco-2 | - | 0.7712 | 77.12% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6950 | 69.50% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8726 | 87.26% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8546 | 85.46% |
| P-glycoprotein inhibitior | + | 0.7763 | 77.63% |
| P-glycoprotein substrate | - | 0.5697 | 56.97% |
| CYP3A4 substrate | + | 0.6701 | 67.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.8494 | 84.94% |
| CYP2C9 inhibition | - | 0.9115 | 91.15% |
| CYP2C19 inhibition | - | 0.8835 | 88.35% |
| CYP2D6 inhibition | - | 0.9573 | 95.73% |
| CYP1A2 inhibition | - | 0.8331 | 83.31% |
| CYP2C8 inhibition | + | 0.4773 | 47.73% |
| CYP inhibitory promiscuity | - | 0.8192 | 81.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9243 | 92.43% |
| Carcinogenicity (trinary) | Danger | 0.3697 | 36.97% |
| Eye corrosion | - | 0.9645 | 96.45% |
| Eye irritation | - | 0.8749 | 87.49% |
| Skin irritation | - | 0.5836 | 58.36% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5204 | 52.04% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7317 | 73.17% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7536 | 75.36% |
| Acute Oral Toxicity (c) | IV | 0.4515 | 45.15% |
| Estrogen receptor binding | + | 0.7495 | 74.95% |
| Androgen receptor binding | + | 0.6735 | 67.35% |
| Thyroid receptor binding | + | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | + | 0.6620 | 66.20% |
| Aromatase binding | + | 0.6099 | 60.99% |
| PPAR gamma | + | 0.6839 | 68.39% |
| Honey bee toxicity | - | 0.7169 | 71.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 | 91.31% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.86% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.47% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.12% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.40% | 95.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.48% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.22% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.10% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.86% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.54% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
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 | 162942426 |
| LOTUS | LTS0116207 |
| wikiData | Q105311403 |