19-Buta-1,3-dienyl-15-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
| Internal ID | de7de385-fd58-408f-bddf-cfee9ddf9540 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 19-buta-1,3-dienyl-15-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H50O9/c1-7-8-10-22-11-9-12-29(36)19(2)31(38)28-17-26-24(27(28)18-30(37)43-22)14-13-21-15-23(16-25(21)26)44-35-34(41-6)33(40-5)32(39-4)20(3)42-35/h7-8,10,13-14,17,19-27,29,32-36H,1,9,11-12,15-16,18H2,2-6H3 |
| InChI Key | PSSANQWVHBOUTA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H50O9 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 19-Buta-1,3-dienyl-15-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4f6dac60-8682-11ee-917b-73ff6e76270a.jpg "2D Structure of 19-Buta-1,3-dienyl-15-hydroxy-14-methyl-7-(3,4,5-trimethoxy-6-methyloxan-2-yl)oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9628 | 96.28% |
| Caco-2 | - | 0.8222 | 82.22% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7896 | 78.96% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.7901 | 79.01% |
| OATP1B3 inhibitior | + | 0.8776 | 87.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.8980 | 89.80% |
| P-glycoprotein inhibitior | + | 0.7648 | 76.48% |
| P-glycoprotein substrate | + | 0.6104 | 61.04% |
| CYP3A4 substrate | + | 0.7108 | 71.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9038 | 90.38% |
| CYP3A4 inhibition | - | 0.7555 | 75.55% |
| CYP2C9 inhibition | - | 0.9120 | 91.20% |
| CYP2C19 inhibition | - | 0.8636 | 86.36% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.7396 | 73.96% |
| CYP2C8 inhibition | + | 0.6143 | 61.43% |
| CYP inhibitory promiscuity | - | 0.9616 | 96.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6311 | 63.11% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9327 | 93.27% |
| Skin irritation | - | 0.5612 | 56.12% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7989 | 79.89% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8514 | 85.14% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6042 | 60.42% |
| Acute Oral Toxicity (c) | II | 0.2888 | 28.88% |
| Estrogen receptor binding | + | 0.7904 | 79.04% |
| Androgen receptor binding | + | 0.6544 | 65.44% |
| Thyroid receptor binding | - | 0.5997 | 59.97% |
| Glucocorticoid receptor binding | + | 0.6771 | 67.71% |
| Aromatase binding | + | 0.5388 | 53.88% |
| PPAR gamma | + | 0.6483 | 64.83% |
| Honey bee toxicity | + | 0.6218 | 62.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9612 | 96.12% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.69% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.15% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.01% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.41% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.13% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.07% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.47% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.60% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.11% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.58% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.21% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.19% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.24% | 94.75% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.74% | 83.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.73% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.57% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.63% | 100.00% |
| CHEMBL3974 | P25116 | Proteinase-activated receptor 1 | 81.57% | 97.78% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.60% | 95.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.54% | 95.89% |
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 | 163062145 |
| LOTUS | LTS0050755 |
| wikiData | Q105214370 |