[(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate
| Internal ID | b9664cd4-264a-425a-988c-a8fd6f8aec7e |
| Taxonomy | Alkaloids and derivatives |
| IUPAC Name | [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H51NO18/c1-21-22(2)38(50)61-35-33(57-24(4)46)37(60-27(7)49)42(19-53-23(3)45)36(59-26(6)48)32(56-20-55-28-14-11-10-12-15-28)30-34(58-25(5)47)43(42,41(35,9)52)62-40(30,8)18-54-39(51)29-16-13-17-44-31(21)29/h10-17,21-22,30,32-37,52H,18-20H2,1-9H3/t21?,22?,30-,32+,33+,34-,35+,36-,37+,40+,41+,42-,43+/m1/s1 |
| InChI Key | MIWJRFYILWUTKL-OECDLLKCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H51NO18 |
| Molecular Weight | 869.90 g/mol |
| Exact Mass | 869.31061378 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2c9a21b0-8181-11ee-bae2-57e4e35cf896.jpg "2D Structure of [(1S,3R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-18,19,21,24-tetraacetyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-22-(phenoxymethoxy)-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-20-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8944 | 89.44% |
| Caco-2 | - | 0.8468 | 84.68% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5067 | 50.67% |
| OATP2B1 inhibitior | - | 0.7165 | 71.65% |
| OATP1B1 inhibitior | + | 0.8413 | 84.13% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9845 | 98.45% |
| P-glycoprotein inhibitior | + | 0.8339 | 83.39% |
| P-glycoprotein substrate | + | 0.7046 | 70.46% |
| CYP3A4 substrate | + | 0.7293 | 72.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8909 | 89.09% |
| CYP3A4 inhibition | - | 0.5206 | 52.06% |
| CYP2C9 inhibition | - | 0.7225 | 72.25% |
| CYP2C19 inhibition | - | 0.6197 | 61.97% |
| CYP2D6 inhibition | - | 0.9084 | 90.84% |
| CYP1A2 inhibition | - | 0.5784 | 57.84% |
| CYP2C8 inhibition | + | 0.7131 | 71.31% |
| CYP inhibitory promiscuity | + | 0.5372 | 53.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4790 | 47.90% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.8194 | 81.94% |
| Skin corrosion | - | 0.9401 | 94.01% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6944 | 69.44% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8412 | 84.12% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.8962 | 89.62% |
| Acute Oral Toxicity (c) | III | 0.4738 | 47.38% |
| Estrogen receptor binding | + | 0.7912 | 79.12% |
| Androgen receptor binding | + | 0.7658 | 76.58% |
| Thyroid receptor binding | + | 0.6461 | 64.61% |
| Glucocorticoid receptor binding | + | 0.7228 | 72.28% |
| Aromatase binding | + | 0.6478 | 64.78% |
| PPAR gamma | + | 0.7557 | 75.57% |
| Honey bee toxicity | - | 0.7370 | 73.70% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9176 | 91.76% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.94% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.88% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.77% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.23% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.08% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.02% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.54% | 94.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.40% | 92.51% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.94% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.26% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.05% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.29% | 94.42% |
| CHEMBL5028 | O14672 | ADAM10 | 84.20% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.19% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.94% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.67% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.60% | 94.80% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.54% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 82.51% | 97.53% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.27% | 93.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.76% | 96.67% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.17% | 83.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.82% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.64% | 90.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.43% | 96.77% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.02% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162969337 |
| LOTUS | LTS0007577 |
| wikiData | Q105165262 |