(1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-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 | c12f1530-68ca-4964-ba88-036b5d1f2c0b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-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/C35H52O9/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/h8,10,13-14,17,19-27,29,32-36H,7,9,11-12,15-16,18H2,1-6H3/b10-8+/t19-,20+,21-,22+,23-,24-,25-,26-,27+,29+,32+,33-,34-,35+/m1/s1 |
| InChI Key | RGJXSMDEXCQTAB-NBCMSBGISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H52O9 |
| Molecular Weight | 616.80 g/mol |
| Exact Mass | 616.36113323 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.56 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-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/db080fa0-8658-11ee-8716-4be99c6fda46.jpg "2D Structure of (1S,2R,5S,7R,9R,10S,14R,15S,19R)-19-[(E)-but-1-enyl]-15-hydroxy-14-methyl-7-[(2R,3R,4R,5S,6S)-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 | + | 0.9776 | 97.76% |
| Caco-2 | - | 0.7884 | 78.84% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7956 | 79.56% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.7700 | 77.00% |
| OATP1B3 inhibitior | + | 0.9044 | 90.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9459 | 94.59% |
| P-glycoprotein inhibitior | + | 0.7643 | 76.43% |
| P-glycoprotein substrate | + | 0.6612 | 66.12% |
| CYP3A4 substrate | + | 0.6982 | 69.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9038 | 90.38% |
| CYP3A4 inhibition | - | 0.7272 | 72.72% |
| CYP2C9 inhibition | - | 0.9045 | 90.45% |
| CYP2C19 inhibition | - | 0.8386 | 83.86% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.8882 | 88.82% |
| CYP2C8 inhibition | + | 0.6185 | 61.85% |
| CYP inhibitory promiscuity | - | 0.8907 | 89.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9334 | 93.34% |
| Skin irritation | - | 0.5397 | 53.97% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.5824 | 58.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7914 | 79.14% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8243 | 82.43% |
| Acute Oral Toxicity (c) | II | 0.3535 | 35.35% |
| Estrogen receptor binding | + | 0.8114 | 81.14% |
| Androgen receptor binding | + | 0.6551 | 65.51% |
| Thyroid receptor binding | - | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | + | 0.6975 | 69.75% |
| Aromatase binding | + | 0.5611 | 56.11% |
| PPAR gamma | + | 0.6004 | 60.04% |
| Honey bee toxicity | + | 0.5630 | 56.30% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9512 | 95.12% |
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 | 95.48% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.23% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.87% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.80% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.29% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.12% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.83% | 99.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.98% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.08% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.71% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.47% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.11% | 97.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.37% | 100.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.10% | 95.92% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.73% | 91.19% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.96% | 99.17% |
| CHEMBL3974 | P25116 | Proteinase-activated receptor 1 | 80.91% | 97.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162898304 |
| LOTUS | LTS0225316 |
| wikiData | Q105235915 |