Methyl 15-acetyloxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19,20-dioxahexacyclo[10.5.2.14,7.01,13.02,10.05,9]icos-2-ene-9-carboxylate
| Internal ID | ff578400-6f4d-4714-8afc-81238c3c219a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl 15-acetyloxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19,20-dioxahexacyclo[10.5.2.14,7.01,13.02,10.05,9]icos-2-ene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H34O9/c1-13(29)35-16-9-10-27-15-12-24(5)26(7)18(30)25(6,37-24)19(31)28(26,21(33)34-8)23(15,4)11-14(36-20(27)32)17(27)22(16,2)3/h12,14,16-17H,9-11H2,1-8H3 |
| InChI Key | WHFIOFZWSVQFDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O9 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 15-acetyloxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19,20-dioxahexacyclo[10.5.2.14,7.01,13.02,10.05,9]icos-2-ene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e59752e0-857b-11ee-8121-c1143b2e2c27.jpg "2D Structure of Methyl 15-acetyloxy-4,5,7,10,14,14-hexamethyl-6,8,18-trioxo-19,20-dioxahexacyclo[10.5.2.14,7.01,13.02,10.05,9]icos-2-ene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9876 | 98.76% |
| Caco-2 | - | 0.6390 | 63.90% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7718 | 77.18% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8566 | 85.66% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8889 | 88.89% |
| P-glycoprotein inhibitior | + | 0.7488 | 74.88% |
| P-glycoprotein substrate | - | 0.5800 | 58.00% |
| CYP3A4 substrate | + | 0.7074 | 70.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.7330 | 73.30% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.8575 | 85.75% |
| CYP2D6 inhibition | - | 0.9192 | 91.92% |
| CYP1A2 inhibition | - | 0.7251 | 72.51% |
| CYP2C8 inhibition | + | 0.4907 | 49.07% |
| CYP inhibitory promiscuity | - | 0.8831 | 88.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4709 | 47.09% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8614 | 86.14% |
| Skin irritation | - | 0.6132 | 61.32% |
| Skin corrosion | - | 0.8688 | 86.88% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5421 | 54.21% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7827 | 78.27% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.8765 | 87.65% |
| Acute Oral Toxicity (c) | III | 0.4030 | 40.30% |
| Estrogen receptor binding | + | 0.8064 | 80.64% |
| Androgen receptor binding | + | 0.7570 | 75.70% |
| Thyroid receptor binding | + | 0.7081 | 70.81% |
| Glucocorticoid receptor binding | + | 0.7679 | 76.79% |
| Aromatase binding | + | 0.7350 | 73.50% |
| PPAR gamma | + | 0.7145 | 71.45% |
| Honey bee toxicity | - | 0.7383 | 73.83% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
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 | 98.47% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.18% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.11% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.05% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.03% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.39% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.01% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.26% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.46% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.40% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 81.15% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.11% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.39% | 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 | 73821861 |
| LOTUS | LTS0202899 |
| wikiData | Q105305274 |