Methyl 6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate
| Internal ID | e9d5a272-8f7d-4c45-a805-73c9b234a2db |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | methyl 6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O10/c1-14-12-29-25(6,13-17-19-24(4,5)18(37-15(2)31)10-11-28(19,29)22(33)39-17)30(23(34)36-9)21(40-29)27(8,35)20(26(14,30)7)38-16(3)32/h12,17-21,35H,10-11,13H2,1-9H3 |
| InChI Key | ZQXFXWHQLCPIFT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H40O10 |
| Molecular Weight | 560.60 g/mol |
| Exact Mass | 560.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/aae763b0-882d-11ee-92bc-d5eb8b162f4a.jpg "2D Structure of Methyl 6,15-diacetyloxy-7-hydroxy-4,5,7,10,14,14-hexamethyl-18-oxo-19,20-dioxahexacyclo[10.5.2.12,8.01,13.02,10.05,9]icos-3-ene-9-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | - | 0.7136 | 71.36% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7384 | 73.84% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.8392 | 83.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9022 | 90.22% |
| P-glycoprotein inhibitior | + | 0.7498 | 74.98% |
| P-glycoprotein substrate | - | 0.5257 | 52.57% |
| CYP3A4 substrate | + | 0.7226 | 72.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8698 | 86.98% |
| CYP3A4 inhibition | - | 0.7305 | 73.05% |
| CYP2C9 inhibition | - | 0.8196 | 81.96% |
| CYP2C19 inhibition | - | 0.8613 | 86.13% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.7301 | 73.01% |
| CYP2C8 inhibition | + | 0.5765 | 57.65% |
| CYP inhibitory promiscuity | - | 0.9327 | 93.27% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4317 | 43.17% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8627 | 86.27% |
| Skin irritation | - | 0.5874 | 58.74% |
| Skin corrosion | - | 0.8833 | 88.33% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6261 | 62.61% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5815 | 58.15% |
| skin sensitisation | - | 0.7746 | 77.46% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8287 | 82.87% |
| Acute Oral Toxicity (c) | III | 0.3284 | 32.84% |
| Estrogen receptor binding | + | 0.8124 | 81.24% |
| Androgen receptor binding | + | 0.7741 | 77.41% |
| Thyroid receptor binding | + | 0.6499 | 64.99% |
| Glucocorticoid receptor binding | + | 0.7920 | 79.20% |
| Aromatase binding | + | 0.7470 | 74.70% |
| PPAR gamma | + | 0.7208 | 72.08% |
| Honey bee toxicity | - | 0.7080 | 70.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 98.44% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.90% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.22% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.07% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.85% | 91.19% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.64% | 97.28% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.27% | 94.80% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.18% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.94% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.83% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.79% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.23% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.03% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.83% | 92.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.48% | 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 | 73077481 |
| LOTUS | LTS0075537 |
| wikiData | Q105381810 |