(4-Hydroxy-2,6,6,13,16-pentamethyl-19-methylidene-8,14,18-trioxo-7,17-dioxapentacyclo[11.5.1.01,15.02,11.05,10]nonadeca-5(10),11-dien-15-yl) acetate
| Internal ID | ae5f1157-d37d-4327-8edf-5e5b6a9d4849 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (4-hydroxy-2,6,6,13,16-pentamethyl-19-methylidene-8,14,18-trioxo-7,17-dioxapentacyclo[11.5.1.01,15.02,11.05,10]nonadeca-5(10),11-dien-15-yl) acetate |
| SMILES (Canonical) | CC1C2(C(=O)C3(C=C4C5=C(C(CC4(C2(C3=C)C(=O)O1)C)O)C(OC(=O)C5)(C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC1C2(C(=O)C3(C=C4C5=C(C(CC4(C2(C3=C)C(=O)O1)C)O)C(OC(=O)C5)(C)C)C)OC(=O)C |
| InChI | InChI=1S/C25H28O8/c1-11-22(6)9-15-14-8-17(28)33-21(4,5)18(14)16(27)10-23(15,7)24(11)20(30)31-12(2)25(24,19(22)29)32-13(3)26/h9,12,16,27H,1,8,10H2,2-7H3 |
| InChI Key | PXSBFAYVIZOVQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H28O8 |
| Molecular Weight | 456.50 g/mol |
| Exact Mass | 456.17841785 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4-Hydroxy-2,6,6,13,16-pentamethyl-19-methylidene-8,14,18-trioxo-7,17-dioxapentacyclo[11.5.1.01,15.02,11.05,10]nonadeca-5(10),11-dien-15-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7bec4ed0-871d-11ee-a52d-6fc9c9c5c44e.jpg "2D Structure of (4-Hydroxy-2,6,6,13,16-pentamethyl-19-methylidene-8,14,18-trioxo-7,17-dioxapentacyclo[11.5.1.01,15.02,11.05,10]nonadeca-5(10),11-dien-15-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | - | 0.6919 | 69.19% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7129 | 71.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8441 | 84.41% |
| OATP1B3 inhibitior | + | 0.7970 | 79.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4726 | 47.26% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6288 | 62.88% |
| CYP3A4 substrate | + | 0.6697 | 66.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | + | 0.6323 | 63.23% |
| CYP2C9 inhibition | - | 0.8271 | 82.71% |
| CYP2C19 inhibition | - | 0.8289 | 82.89% |
| CYP2D6 inhibition | - | 0.9342 | 93.42% |
| CYP1A2 inhibition | - | 0.8632 | 86.32% |
| CYP2C8 inhibition | + | 0.4458 | 44.58% |
| CYP inhibitory promiscuity | - | 0.8836 | 88.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Danger | 0.4139 | 41.39% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.8705 | 87.05% |
| Skin irritation | - | 0.5747 | 57.47% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7859 | 78.59% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7384 | 73.84% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7312 | 73.12% |
| Acute Oral Toxicity (c) | I | 0.4486 | 44.86% |
| Estrogen receptor binding | + | 0.6569 | 65.69% |
| Androgen receptor binding | + | 0.7319 | 73.19% |
| Thyroid receptor binding | + | 0.6534 | 65.34% |
| Glucocorticoid receptor binding | + | 0.7591 | 75.91% |
| Aromatase binding | + | 0.7294 | 72.94% |
| PPAR gamma | + | 0.6340 | 63.40% |
| Honey bee toxicity | - | 0.6244 | 62.44% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 95.00% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.83% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.03% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.49% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.91% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.85% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.67% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.43% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.72% | 91.24% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.99% | 92.94% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.19% | 94.80% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.25% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162900438 |
| LOTUS | LTS0205300 |
| wikiData | Q104195525 |