[(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate
| Internal ID | ff00744c-8d89-49fb-a17e-5fc5e1047699 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-13-8-6-9-21(4,25)10-7-11-22(5)17(28-22)12-16-14(2)20(24)27-19(16)18(13)26-15(3)23/h7-8,10,16-19,25H,2,6,9,11-12H2,1,3-5H3/b10-7+,13-8+/t16-,17+,18+,19-,21+,22+/m1/s1 |
| InChI Key | RRXAEZZJPPNOCX-YWAGRQFYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f23ecdc0-85f9-11ee-953a-975a68119db3.jpg "2D Structure of [(1R,3S,5S,7E,9S,12E,14S,15R)-9-hydroxy-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-7,12-dien-14-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | + | 0.6526 | 65.26% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6862 | 68.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.8581 | 85.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6592 | 65.92% |
| BSEP inhibitior | + | 0.7240 | 72.40% |
| P-glycoprotein inhibitior | + | 0.6249 | 62.49% |
| P-glycoprotein substrate | - | 0.5318 | 53.18% |
| CYP3A4 substrate | + | 0.6877 | 68.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8947 | 89.47% |
| CYP3A4 inhibition | + | 0.5065 | 50.65% |
| CYP2C9 inhibition | - | 0.7284 | 72.84% |
| CYP2C19 inhibition | - | 0.7551 | 75.51% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | + | 0.5340 | 53.40% |
| CYP2C8 inhibition | + | 0.5675 | 56.75% |
| CYP inhibitory promiscuity | - | 0.9533 | 95.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5482 | 54.82% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9089 | 90.89% |
| Skin irritation | + | 0.5117 | 51.17% |
| Skin corrosion | - | 0.9069 | 90.69% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8251 | 82.51% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8013 | 80.13% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6857 | 68.57% |
| Acute Oral Toxicity (c) | III | 0.5147 | 51.47% |
| Estrogen receptor binding | + | 0.7299 | 72.99% |
| Androgen receptor binding | + | 0.5977 | 59.77% |
| Thyroid receptor binding | + | 0.7121 | 71.21% |
| Glucocorticoid receptor binding | + | 0.7980 | 79.80% |
| Aromatase binding | + | 0.5630 | 56.30% |
| PPAR gamma | + | 0.7099 | 70.99% |
| Honey bee toxicity | - | 0.6389 | 63.89% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 97.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.42% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.62% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.56% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.31% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.51% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.71% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.56% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.37% | 99.23% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.57% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.69% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.83% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.77% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.54% | 96.77% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.13% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.03% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162944359 |
| LOTUS | LTS0091906 |
| wikiData | Q105244415 |