[22,23,25-Triacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
| Internal ID | e1563358-bdc9-48cb-9c22-53a6e5a60963 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | [22,23,25-triacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H51NO19/c1-25(50)60-24-47-38(64-28(4)53)34(62-26(2)51)33-36(63-27(3)52)48(47)46(7,59)37(35(65-40(54)29-15-10-8-11-16-29)39(47)66-41(55)30-17-12-9-13-18-30)67-43(57)44(5,58)21-20-32-31(19-14-22-49-32)42(56)61-23-45(33,6)68-48/h8-19,22,33-39,58-59H,20-21,23-24H2,1-7H3 |
| InChI Key | QIADRFASJTYLCV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H51NO19 |
| Molecular Weight | 945.90 g/mol |
| Exact Mass | 945.30552840 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [22,23,25-Triacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5af833e0-8533-11ee-b425-bfee381f6392.jpg "2D Structure of [22,23,25-Triacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9026 | 90.26% |
| Caco-2 | - | 0.8441 | 84.41% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4680 | 46.80% |
| OATP2B1 inhibitior | - | 0.7250 | 72.50% |
| OATP1B1 inhibitior | + | 0.8344 | 83.44% |
| OATP1B3 inhibitior | + | 0.9092 | 90.92% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9914 | 99.14% |
| P-glycoprotein inhibitior | + | 0.8294 | 82.94% |
| P-glycoprotein substrate | + | 0.6683 | 66.83% |
| CYP3A4 substrate | + | 0.7105 | 71.05% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8826 | 88.26% |
| CYP3A4 inhibition | - | 0.7677 | 76.77% |
| CYP2C9 inhibition | - | 0.8239 | 82.39% |
| CYP2C19 inhibition | - | 0.8263 | 82.63% |
| CYP2D6 inhibition | - | 0.9490 | 94.90% |
| CYP1A2 inhibition | - | 0.6687 | 66.87% |
| CYP2C8 inhibition | + | 0.8163 | 81.63% |
| CYP inhibitory promiscuity | - | 0.8038 | 80.38% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5297 | 52.97% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9046 | 90.46% |
| Skin irritation | - | 0.7947 | 79.47% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7520 | 75.20% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5266 | 52.66% |
| skin sensitisation | - | 0.8878 | 88.78% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7913 | 79.13% |
| Acute Oral Toxicity (c) | III | 0.5373 | 53.73% |
| Estrogen receptor binding | + | 0.8063 | 80.63% |
| Androgen receptor binding | + | 0.7577 | 75.77% |
| Thyroid receptor binding | + | 0.6462 | 64.62% |
| Glucocorticoid receptor binding | + | 0.7496 | 74.96% |
| Aromatase binding | + | 0.6211 | 62.11% |
| PPAR gamma | + | 0.7923 | 79.23% |
| Honey bee toxicity | - | 0.7545 | 75.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7847 | 78.47% |
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 | 98.27% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.72% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.51% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.92% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.11% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.01% | 82.69% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.61% | 81.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.14% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.08% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.21% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.14% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.98% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 87.16% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.10% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.35% | 93.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.28% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.32% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.30% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.16% | 89.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.49% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.24% | 95.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.20% | 96.67% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.85% | 91.07% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.65% | 94.42% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.32% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85427199 |
| LOTUS | LTS0181456 |
| wikiData | Q105221270 |