[(1S,3R,17S,18S,19S,20R,21R,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl] benzoate
| Internal ID | ef8f0b84-c4a6-4e71-9df9-831934209fa9 |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(1S,3R,17S,18S,19S,20R,21R,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H45NO17/c1-18-19(2)34(47)56-31-28(46)32(54-22(5)44)39(57-35(48)24-13-10-9-11-14-24)33(55-23(6)45)29(52-20(3)42)26-30(53-21(4)43)40(39,38(31,8)50)58-37(26,7)17-51-36(49)25-15-12-16-41-27(18)25/h9-16,18-19,26,28-33,46,50H,17H2,1-8H3/t18?,19?,26-,28+,29-,30-,31+,32+,33-,37+,38+,39-,40+/m1/s1 |
| InChI Key | XWKAQZKNPBZWNK-RMJHFGBWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H45NO17 |
| Molecular Weight | 811.80 g/mol |
| Exact Mass | 811.26874897 g/mol |
| Topological Polar Surface Area (TPSA) | 247.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.51 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,17S,18S,19S,20R,21R,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e714b130-8542-11ee-a1be-412d1dd8833b.jpg "2D Structure of [(1S,3R,17S,18S,19S,20R,21R,22R,23R,24R,25S)-19,21,22,24-tetraacetyloxy-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8375 | 83.75% |
| Caco-2 | - | 0.8493 | 84.93% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5690 | 56.90% |
| OATP2B1 inhibitior | + | 0.5596 | 55.96% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.9163 | 91.63% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9746 | 97.46% |
| P-glycoprotein inhibitior | + | 0.8478 | 84.78% |
| P-glycoprotein substrate | + | 0.7035 | 70.35% |
| CYP3A4 substrate | + | 0.7123 | 71.23% |
| CYP2C9 substrate | - | 0.7986 | 79.86% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | - | 0.8759 | 87.59% |
| CYP2C9 inhibition | - | 0.8382 | 83.82% |
| CYP2C19 inhibition | - | 0.7659 | 76.59% |
| CYP2D6 inhibition | - | 0.9352 | 93.52% |
| CYP1A2 inhibition | - | 0.6709 | 67.09% |
| CYP2C8 inhibition | + | 0.6801 | 68.01% |
| CYP inhibitory promiscuity | - | 0.7659 | 76.59% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5042 | 50.42% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8976 | 89.76% |
| Skin irritation | - | 0.8418 | 84.18% |
| Skin corrosion | - | 0.9470 | 94.70% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7150 | 71.50% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8469 | 84.69% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8401 | 84.01% |
| Acute Oral Toxicity (c) | III | 0.6102 | 61.02% |
| Estrogen receptor binding | + | 0.7895 | 78.95% |
| Androgen receptor binding | + | 0.7542 | 75.42% |
| Thyroid receptor binding | + | 0.6571 | 65.71% |
| Glucocorticoid receptor binding | + | 0.7342 | 73.42% |
| Aromatase binding | + | 0.6089 | 60.89% |
| PPAR gamma | + | 0.7566 | 75.66% |
| Honey bee toxicity | - | 0.7558 | 75.58% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7838 | 78.38% |
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 | 98.27% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.88% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.02% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 95.49% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.73% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.24% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.76% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.58% | 90.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.02% | 83.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.61% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.01% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.72% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.92% | 82.69% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.72% | 96.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.56% | 92.51% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.28% | 93.10% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.27% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.56% | 95.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.43% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.35% | 97.25% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.74% | 94.42% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.99% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.12% | 91.07% |
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 | 44575771 |
| LOTUS | LTS0166700 |
| wikiData | Q105343467 |