[18,21,22,24-Tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-20-(2-oxopropyl)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate
| Internal ID | f44e633b-77f4-4ebb-8910-874ba01f4a5f |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [18,21,22,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-20-(2-oxopropyl)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H49NO17/c1-20(45)18-42-35(58-26(7)49)31(55-23(4)46)29-33(57-25(6)48)43(42)41(9,53)34(32(56-24(5)47)36(42)60-38(51)27-14-11-10-12-15-27)59-37(50)22(3)21(2)30-28(16-13-17-44-30)39(52)54-19-40(29,8)61-43/h10-17,21-22,29,31-36,53H,18-19H2,1-9H3 |
| InChI Key | PHQXESFVKYNGBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H49NO17 |
| Molecular Weight | 851.80 g/mol |
| Exact Mass | 851.30004909 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [18,21,22,24-Tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-20-(2-oxopropyl)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b17de990-7f76-11ee-bf66-9d7cce1a2477.jpg "2D Structure of [18,21,22,24-Tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-20-(2-oxopropyl)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-19-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8319 | 83.19% |
| Caco-2 | - | 0.8497 | 84.97% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6211 | 62.11% |
| OATP2B1 inhibitior | - | 0.7134 | 71.34% |
| OATP1B1 inhibitior | + | 0.8405 | 84.05% |
| OATP1B3 inhibitior | + | 0.8995 | 89.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9857 | 98.57% |
| P-glycoprotein inhibitior | + | 0.8595 | 85.95% |
| P-glycoprotein substrate | + | 0.7147 | 71.47% |
| CYP3A4 substrate | + | 0.7068 | 70.68% |
| CYP2C9 substrate | + | 0.5930 | 59.30% |
| CYP2D6 substrate | - | 0.8804 | 88.04% |
| CYP3A4 inhibition | - | 0.7597 | 75.97% |
| CYP2C9 inhibition | - | 0.7429 | 74.29% |
| CYP2C19 inhibition | - | 0.6713 | 67.13% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.5759 | 57.59% |
| CYP2C8 inhibition | + | 0.7186 | 71.86% |
| CYP inhibitory promiscuity | - | 0.5762 | 57.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4901 | 49.01% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.8389 | 83.89% |
| Skin corrosion | - | 0.9491 | 94.91% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7209 | 72.09% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8543 | 85.43% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7460 | 74.60% |
| Acute Oral Toxicity (c) | III | 0.4901 | 49.01% |
| Estrogen receptor binding | + | 0.7852 | 78.52% |
| Androgen receptor binding | + | 0.7587 | 75.87% |
| Thyroid receptor binding | + | 0.6546 | 65.46% |
| Glucocorticoid receptor binding | + | 0.7349 | 73.49% |
| Aromatase binding | + | 0.6244 | 62.44% |
| PPAR gamma | + | 0.7485 | 74.85% |
| Honey bee toxicity | - | 0.7473 | 74.73% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8375 | 83.75% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.21% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.25% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.03% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.25% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.22% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.27% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.51% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.57% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.75% | 89.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.22% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.11% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.70% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.15% | 94.42% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.49% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.45% | 82.69% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.02% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.20% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.08% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.29% | 83.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.22% | 89.34% |
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 | 163051227 |
| LOTUS | LTS0235137 |
| wikiData | Q105209173 |