[(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-11,14,16-trihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
| Internal ID | e776b8c3-1994-4ac9-98dc-48b1d038f31b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-11,14,16-trihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5(C3(CCC(C5)O)O)O)C)C6=COC(=O)C=C6 |
| SMILES (Isomeric) | CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@]5([C@@]3(CC[C@@H](C5)O)O)O)C)C6=COC(=O)C=C6 |
| InChI | InChI=1S/C25H32O8/c1-13(26)32-20-19(14-3-4-18(28)31-12-14)22(2)8-6-16-17(25(22)21(20)33-25)7-9-23(29)11-15(27)5-10-24(16,23)30/h3-4,12,15-17,19-21,27,29-30H,5-11H2,1-2H3/t15-,16-,17+,19-,20+,21+,22+,23-,24-,25+/m0/s1 |
| InChI Key | MPFYHNBNEKDJFH-ONHKLLHESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O8 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.20971797 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-11,14,16-trihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/07/bc9e0680-25fd-11ee-91d5-098648fcb6db.jpg "2D Structure of [(1R,2S,4R,5R,6R,7R,10S,11S,14S,16S)-11,14,16-trihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8467 | 84.67% |
| Caco-2 | - | 0.7953 | 79.53% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7347 | 73.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.8852 | 88.52% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8858 | 88.58% |
| BSEP inhibitior | + | 0.9005 | 90.05% |
| P-glycoprotein inhibitior | - | 0.5603 | 56.03% |
| P-glycoprotein substrate | - | 0.6484 | 64.84% |
| CYP3A4 substrate | + | 0.7195 | 71.95% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.5338 | 53.38% |
| CYP2C9 inhibition | - | 0.8745 | 87.45% |
| CYP2C19 inhibition | - | 0.8623 | 86.23% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.8310 | 83.10% |
| CYP2C8 inhibition | + | 0.5774 | 57.74% |
| CYP inhibitory promiscuity | - | 0.9667 | 96.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5886 | 58.86% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9694 | 96.94% |
| Skin irritation | - | 0.6609 | 66.09% |
| Skin corrosion | - | 0.9052 | 90.52% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7414 | 74.14% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.7550 | 75.50% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4719 | 47.19% |
| Acute Oral Toxicity (c) | I | 0.3776 | 37.76% |
| Estrogen receptor binding | + | 0.8641 | 86.41% |
| Androgen receptor binding | + | 0.7635 | 76.35% |
| Thyroid receptor binding | - | 0.6196 | 61.96% |
| Glucocorticoid receptor binding | + | 0.7309 | 73.09% |
| Aromatase binding | + | 0.7912 | 79.12% |
| PPAR gamma | + | 0.5719 | 57.19% |
| Honey bee toxicity | - | 0.7190 | 71.90% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5050 | 50.50% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 97.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.33% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.65% | 97.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 90.84% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.79% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.55% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.14% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.62% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.03% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.86% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.71% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.87% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.33% | 85.14% |
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compound!
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