[(1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-12,14-diacetyloxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate
| Internal ID | 75a1c068-a672-4826-a065-0b665e27ba01 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-12,14-diacetyloxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate |
| SMILES (Canonical) | CCCC(=O)OC1C(CC2C(COC3(C(CC(C(=C)CC4C1C2C3O4)OC(=O)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CCCC(=O)O[C@@H]1[C@@H](C[C@H]2[C@H](CO[C@]3([C@@H](C[C@H](C(=C)C[C@H]4[C@H]1[C@H]2[C@@H]3O4)OC(=O)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C28H42O8/c1-8-9-23(31)36-26-15(3)10-19-16(4)13-32-28(7)22(34-18(6)30)12-20(33-17(5)29)14(2)11-21-25(26)24(19)27(28)35-21/h15-16,19-22,24-27H,2,8-13H2,1,3-7H3/t15-,16+,19+,20-,21+,22-,24+,25+,26-,27+,28+/m1/s1 |
| InChI Key | SPNQDRJAWGBISH-IEFVISLWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 97.40 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-12,14-diacetyloxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate](https://plantaedb.com/storage/docs/compounds/2023/11/275ed5f0-879f-11ee-8121-4df1251abb93.jpg "2D Structure of [(1S,2S,3R,4R,5R,7S,8R,11S,12R,14R,17S)-12,14-diacetyloxy-5,8,11-trimethyl-15-methylidene-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl] butanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.6999 | 69.99% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7096 | 70.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8155 | 81.55% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8275 | 82.75% |
| P-glycoprotein inhibitior | + | 0.7569 | 75.69% |
| P-glycoprotein substrate | + | 0.6480 | 64.80% |
| CYP3A4 substrate | + | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.6276 | 62.76% |
| CYP2C9 inhibition | - | 0.7765 | 77.65% |
| CYP2C19 inhibition | - | 0.7772 | 77.72% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6639 | 66.39% |
| CYP2C8 inhibition | + | 0.5958 | 59.58% |
| CYP inhibitory promiscuity | - | 0.7994 | 79.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5504 | 55.04% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8624 | 86.24% |
| Skin irritation | - | 0.5191 | 51.91% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5266 | 52.66% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5146 | 51.46% |
| skin sensitisation | - | 0.8502 | 85.02% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5990 | 59.90% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.8530 | 85.30% |
| Androgen receptor binding | + | 0.5988 | 59.88% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.7642 | 76.42% |
| Aromatase binding | + | 0.7297 | 72.97% |
| PPAR gamma | + | 0.7584 | 75.84% |
| Honey bee toxicity | - | 0.6462 | 64.62% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5655 | 56.55% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.82% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.48% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.85% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.79% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.12% | 98.59% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.89% | 82.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.88% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.53% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.06% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.99% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.50% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.79% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.58% | 96.95% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.19% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.74% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.45% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.36% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.59% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.42% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21634180 |
| LOTUS | LTS0140585 |
| wikiData | Q105257485 |