Methyl 4,28-diacetyloxy-2-hydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate
| Internal ID | 4c7e41d6-3d87-4761-9c40-c4286723826f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquaterpenoids |
| IUPAC Name | methyl 4,28-diacetyloxy-2-hydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H68O11/c1-25(2)32-22-35(48)28(5)14-12-13-26(3)20-36(49)33-21-29(6)41-34(45(33,23-37(32)50)42(51)53-11)19-27(4)15-16-40-44(10,56-31(8)47)18-17-39(55-40)43(9,52)24-38(41)54-30(7)46/h19,25-26,28,32-34,38-40,52H,12-18,20-24H2,1-11H3 |
| InChI Key | JJCYFFDBFYPTHQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H68O11 |
| Molecular Weight | 785.00 g/mol |
| Exact Mass | 784.47616298 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 7.39 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of Methyl 4,28-diacetyloxy-2-hydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/d1a5ac30-862f-11ee-a692-b352f6096130.jpg "2D Structure of Methyl 4,28-diacetyloxy-2-hydroxy-2,6,11,15,24,28-hexamethyl-9,16,19-trioxo-18-propan-2-yl-31-oxatetracyclo[25.3.1.05,22.08,21]hentriaconta-5,23-diene-21-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9788 | 97.88% |
| Caco-2 | - | 0.8271 | 82.71% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8164 | 81.64% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8112 | 81.12% |
| OATP1B3 inhibitior | + | 0.8870 | 88.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6571 | 65.71% |
| BSEP inhibitior | + | 0.9796 | 97.96% |
| P-glycoprotein inhibitior | + | 0.8233 | 82.33% |
| P-glycoprotein substrate | + | 0.7565 | 75.65% |
| CYP3A4 substrate | + | 0.7343 | 73.43% |
| CYP2C9 substrate | - | 0.8108 | 81.08% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.6453 | 64.53% |
| CYP2C9 inhibition | - | 0.8441 | 84.41% |
| CYP2C19 inhibition | - | 0.8020 | 80.20% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.7236 | 72.36% |
| CYP2C8 inhibition | + | 0.7157 | 71.57% |
| CYP inhibitory promiscuity | - | 0.9694 | 96.94% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6675 | 66.75% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9107 | 91.07% |
| Skin irritation | + | 0.4947 | 49.47% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8051 | 80.51% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5885 | 58.85% |
| Acute Oral Toxicity (c) | III | 0.4466 | 44.66% |
| Estrogen receptor binding | + | 0.7968 | 79.68% |
| Androgen receptor binding | + | 0.7497 | 74.97% |
| Thyroid receptor binding | + | 0.5147 | 51.47% |
| Glucocorticoid receptor binding | + | 0.8131 | 81.31% |
| Aromatase binding | + | 0.6923 | 69.23% |
| PPAR gamma | + | 0.7378 | 73.78% |
| Honey bee toxicity | - | 0.7133 | 71.33% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9736 | 97.36% |
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 | 99.59% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.93% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.66% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.21% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.97% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.54% | 96.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.20% | 93.04% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.00% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 88.51% | 97.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.00% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.69% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.78% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.41% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.13% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.25% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.25% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.20% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.10% | 99.23% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.67% | 91.03% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.41% | 91.24% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.23% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.21% | 97.14% |
| CHEMBL2474 | P53582 | Methionine aminopeptidase 1 | 80.08% | 97.09% |
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 | 162964057 |
| LOTUS | LTS0104467 |
| wikiData | Q105129566 |