19-But-1-enyl-15-hydroxy-7-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
| Internal ID | 4d14309a-51b6-4a84-ac8c-66036b674e4e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 19-but-1-enyl-15-hydroxy-7-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O9/c1-6-7-9-21-10-8-11-28(35)18(2)30(37)27-16-25-23(26(27)17-29(36)42-21)13-12-20-14-22(15-24(20)25)43-34-31(38)33(40-5)32(39-4)19(3)41-34/h7,9,12-13,16,18-26,28,31-35,38H,6,8,10-11,14-15,17H2,1-5H3 |
| InChI Key | LVJCVCPWKODBTQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O9 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.34548317 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 19-But-1-enyl-15-hydroxy-7-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e1bed4a0-7f7a-11ee-952f-dddd6a441fa3.jpg "2D Structure of 19-But-1-enyl-15-hydroxy-7-(3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl)oxy-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.8159 | 81.59% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8042 | 80.42% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.7845 | 78.45% |
| OATP1B3 inhibitior | + | 0.9173 | 91.73% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9316 | 93.16% |
| P-glycoprotein inhibitior | + | 0.7007 | 70.07% |
| P-glycoprotein substrate | + | 0.6504 | 65.04% |
| CYP3A4 substrate | + | 0.6991 | 69.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9038 | 90.38% |
| CYP3A4 inhibition | - | 0.6715 | 67.15% |
| CYP2C9 inhibition | - | 0.9003 | 90.03% |
| CYP2C19 inhibition | - | 0.8622 | 86.22% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | - | 0.8743 | 87.43% |
| CYP2C8 inhibition | + | 0.6215 | 62.15% |
| CYP inhibitory promiscuity | - | 0.8836 | 88.36% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5730 | 57.30% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | - | 0.5422 | 54.22% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.5724 | 57.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7778 | 77.78% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5570 | 55.70% |
| skin sensitisation | - | 0.8875 | 88.75% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.8050 | 80.50% |
| Acute Oral Toxicity (c) | II | 0.3999 | 39.99% |
| Estrogen receptor binding | + | 0.8021 | 80.21% |
| Androgen receptor binding | + | 0.6393 | 63.93% |
| Thyroid receptor binding | - | 0.6127 | 61.27% |
| Glucocorticoid receptor binding | + | 0.6282 | 62.82% |
| Aromatase binding | + | 0.5301 | 53.01% |
| PPAR gamma | + | 0.5567 | 55.67% |
| Honey bee toxicity | - | 0.5059 | 50.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9537 | 95.37% |
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 | 96.18% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.30% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.48% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.43% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.54% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.10% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.99% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.95% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.49% | 97.05% |
| CHEMBL3974 | P25116 | Proteinase-activated receptor 1 | 81.83% | 97.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.55% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.46% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.15% | 89.34% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.97% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.63% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.47% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.26% | 92.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.22% | 94.45% |
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 | 163036062 |
| LOTUS | LTS0041439 |
| wikiData | Q105157872 |