Methyl 15-acetyloxy-8-methoxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate
| Internal ID | 94d03203-fa73-4351-9396-f9217ffb8cf3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl 15-acetyloxy-8-methoxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O8/c1-14-12-18-26(6,29(24(33)35-9)22(34-8)15(2)21(31)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 | GDJIGJOJNOOUDU-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 | 3.10 |
| 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-8-methoxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d5eddd90-8761-11ee-aa8b-f3694944b087.jpg "2D Structure of Methyl 15-acetyloxy-8-methoxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-3,7-diene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | - | 0.5711 | 57.11% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6913 | 69.13% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9242 | 92.42% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8800 | 88.00% |
| P-glycoprotein inhibitior | + | 0.7738 | 77.38% |
| P-glycoprotein substrate | - | 0.5694 | 56.94% |
| CYP3A4 substrate | + | 0.7097 | 70.97% |
| 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 | + | 0.5322 | 53.22% |
| 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 | - | 0.8365 | 83.65% |
| Skin irritation | - | 0.6075 | 60.75% |
| Skin corrosion | - | 0.8843 | 88.43% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5188 | 51.88% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.7233 | 72.33% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7865 | 78.65% |
| Acute Oral Toxicity (c) | III | 0.4368 | 43.68% |
| Estrogen receptor binding | + | 0.8581 | 85.81% |
| Androgen receptor binding | + | 0.7125 | 71.25% |
| Thyroid receptor binding | + | 0.7077 | 70.77% |
| Glucocorticoid receptor binding | + | 0.7980 | 79.80% |
| Aromatase binding | + | 0.7438 | 74.38% |
| PPAR gamma | + | 0.7392 | 73.92% |
| Honey bee toxicity | - | 0.7470 | 74.70% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 | 97.04% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.80% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.95% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.55% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.54% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.44% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.30% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.48% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.73% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.58% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.60% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.37% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.21% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.30% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.94% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.82% | 97.28% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.09% | 94.33% |
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 | 73817737 |
| LOTUS | LTS0012892 |
| wikiData | Q105106348 |