Methyl 15-acetyloxy-6-methoxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate
| Internal ID | fa8b4e60-6ab3-4bd5-a52d-bf1b98338a20 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl 15-acetyloxy-6-methoxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate |
| SMILES (Canonical) | CC1=CC2C(CC3C4C2(CCC(C4(C)C)OC(=O)C)C(=O)O3)(C5(C1(C(=C(C5=O)C)OC)C)C(=O)OC)C |
| SMILES (Isomeric) | CC1=CC2C(CC3C4C2(CCC(C4(C)C)OC(=O)C)C(=O)O3)(C5(C1(C(=C(C5=O)C)OC)C)C(=O)OC)C |
| InChI | InChI=1S/C29H38O8/c1-14-12-18-26(6,29(24(33)35-9)21(31)15(2)22(34-8)27(14,29)7)13-17-20-25(4,5)19(36-16(3)30)10-11-28(18,20)23(32)37-17/h12,17-20H,10-11,13H2,1-9H3 |
| InChI Key | QNHOLCTZVWNAQW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H38O8 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 15-acetyloxy-6-methoxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e191fd20-8722-11ee-91c9-6d6a7e6d853b.jpg "2D Structure of Methyl 15-acetyloxy-6-methoxy-4,5,7,10,14,14-hexamethyl-8,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,6-diene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.5823 | 58.23% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6913 | 69.13% |
| OATP2B1 inhibitior | - | 0.7215 | 72.15% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9338 | 93.38% |
| P-glycoprotein inhibitior | + | 0.7891 | 78.91% |
| P-glycoprotein substrate | - | 0.6002 | 60.02% |
| CYP3A4 substrate | + | 0.7105 | 71.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.7441 | 74.41% |
| CYP2C9 inhibition | - | 0.7886 | 78.86% |
| CYP2C19 inhibition | - | 0.7776 | 77.76% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.6277 | 62.77% |
| CYP2C8 inhibition | + | 0.5265 | 52.65% |
| CYP inhibitory promiscuity | - | 0.8401 | 84.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5650 | 56.50% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8348 | 83.48% |
| Skin irritation | - | 0.6075 | 60.75% |
| Skin corrosion | - | 0.8843 | 88.43% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5128 | 51.28% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | - | 0.7233 | 72.33% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7705 | 77.05% |
| Acute Oral Toxicity (c) | III | 0.4368 | 43.68% |
| Estrogen receptor binding | + | 0.8600 | 86.00% |
| Androgen receptor binding | + | 0.7179 | 71.79% |
| Thyroid receptor binding | + | 0.7073 | 70.73% |
| Glucocorticoid receptor binding | + | 0.8035 | 80.35% |
| Aromatase binding | + | 0.7431 | 74.31% |
| PPAR gamma | + | 0.7472 | 74.72% |
| Honey bee toxicity | - | 0.7223 | 72.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.96% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.55% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.54% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.26% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.21% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.10% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.14% | 90.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.10% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.55% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.12% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.00% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.53% | 92.88% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.12% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.29% | 97.28% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.23% | 92.94% |
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 | 73821857 |
| LOTUS | LTS0189291 |
| wikiData | Q105224473 |