[2,14,15-Triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate
| Internal ID | 291c7a39-285b-4831-ac5a-1cde2e581cea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [2,14,15-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C(C3C(=C)CC(C(C3(C(CC(C(=C2)C)OC(=O)CC(C)C)OC(=O)C(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C)O |
| SMILES (Isomeric) | CC1C(=O)OC2C1(C(C3C(=C)CC(C(C3(C(CC(C(=C2)C)OC(=O)CC(C)C)OC(=O)C(C)C)C)OC(=O)C)OC(=O)C)OC(=O)C)O |
| InChI | InChI=1S/C35H50O13/c1-16(2)12-28(39)46-24-15-26(47-32(40)17(3)4)34(11)29(19(6)13-25(43-21(8)36)30(34)44-22(9)37)31(45-23(10)38)35(42)20(7)33(41)48-27(35)14-18(24)5/h14,16-17,20,24-27,29-31,42H,6,12-13,15H2,1-5,7-11H3 |
| InChI Key | GAGRCAKSDOJRKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50O13 |
| Molecular Weight | 678.80 g/mol |
| Exact Mass | 678.32514165 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [2,14,15-Triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/cd018620-8624-11ee-b210-4b37a123e703.jpg "2D Structure of [2,14,15-Triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-12-(2-methylpropanoyloxy)-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-10-yl] 3-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | - | 0.8062 | 80.62% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6413 | 64.13% |
| OATP2B1 inhibitior | - | 0.7197 | 71.97% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | - | 0.4804 | 48.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9411 | 94.11% |
| P-glycoprotein inhibitior | + | 0.8498 | 84.98% |
| P-glycoprotein substrate | + | 0.6316 | 63.16% |
| CYP3A4 substrate | + | 0.7091 | 70.91% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.6411 | 64.11% |
| CYP2C9 inhibition | - | 0.8388 | 83.88% |
| CYP2C19 inhibition | - | 0.8058 | 80.58% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.7248 | 72.48% |
| CYP2C8 inhibition | + | 0.5486 | 54.86% |
| CYP inhibitory promiscuity | - | 0.8830 | 88.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5674 | 56.74% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8929 | 89.29% |
| Skin irritation | - | 0.5427 | 54.27% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6060 | 60.60% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5339 | 53.39% |
| skin sensitisation | - | 0.5846 | 58.46% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4895 | 48.95% |
| Acute Oral Toxicity (c) | III | 0.4644 | 46.44% |
| Estrogen receptor binding | + | 0.7621 | 76.21% |
| Androgen receptor binding | + | 0.6879 | 68.79% |
| Thyroid receptor binding | + | 0.5199 | 51.99% |
| Glucocorticoid receptor binding | + | 0.7669 | 76.69% |
| Aromatase binding | + | 0.6476 | 64.76% |
| PPAR gamma | + | 0.7347 | 73.47% |
| Honey bee toxicity | - | 0.6260 | 62.60% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 97.41% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.18% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.89% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.00% | 86.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.61% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.54% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.30% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.39% | 95.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.38% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.27% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.13% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.58% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.85% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.89% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.88% | 94.00% |
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 | 163033286 |
| LOTUS | LTS0158111 |
| wikiData | Q105005361 |