[(1S,3R,4E,7E,9R,11R,12S)-3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate
| Internal ID | 1d2d14ed-02e3-404b-ac81-c55ff54f31d0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1S,3R,4E,7E,9R,11R,12S)-3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-13-7-6-8-14(2)19(25)12-20(27-16(4)23)22(5)10-9-17(11-18(13)24)15(3)21(26)28-22/h7-8,17-20,24-25H,3,6,9-12H2,1-2,4-5H3/b13-7+,14-8+/t17-,18+,19+,20+,22-/m0/s1 |
| InChI Key | XXUJTWRIQFZTRB-WSPMMIGQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.98 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4E,7E,9R,11R,12S)-3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b1337d60-7f6f-11ee-a582-8f779419e259.jpg "2D Structure of [(1S,3R,4E,7E,9R,11R,12S)-3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9397 | 93.97% |
| Caco-2 | + | 0.4945 | 49.45% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5965 | 59.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7521 | 75.21% |
| BSEP inhibitior | + | 0.9066 | 90.66% |
| P-glycoprotein inhibitior | + | 0.5712 | 57.12% |
| P-glycoprotein substrate | - | 0.8042 | 80.42% |
| CYP3A4 substrate | + | 0.6662 | 66.62% |
| CYP2C9 substrate | - | 0.6732 | 67.32% |
| CYP2D6 substrate | - | 0.8884 | 88.84% |
| CYP3A4 inhibition | - | 0.5231 | 52.31% |
| CYP2C9 inhibition | - | 0.7617 | 76.17% |
| CYP2C19 inhibition | - | 0.6932 | 69.32% |
| CYP2D6 inhibition | - | 0.9456 | 94.56% |
| CYP1A2 inhibition | + | 0.6208 | 62.08% |
| CYP2C8 inhibition | - | 0.6242 | 62.42% |
| CYP inhibitory promiscuity | - | 0.9782 | 97.82% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8943 | 89.43% |
| Carcinogenicity (trinary) | Non-required | 0.6305 | 63.05% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8973 | 89.73% |
| Skin irritation | + | 0.5719 | 57.19% |
| Skin corrosion | - | 0.9294 | 92.94% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4436 | 44.36% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.7793 | 77.93% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7059 | 70.59% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.7728 | 77.28% |
| Acute Oral Toxicity (c) | III | 0.3725 | 37.25% |
| Estrogen receptor binding | + | 0.8603 | 86.03% |
| Androgen receptor binding | - | 0.5280 | 52.80% |
| Thyroid receptor binding | - | 0.4899 | 48.99% |
| Glucocorticoid receptor binding | + | 0.8186 | 81.86% |
| Aromatase binding | + | 0.6132 | 61.32% |
| PPAR gamma | - | 0.5171 | 51.71% |
| Honey bee toxicity | - | 0.8057 | 80.57% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9825 | 98.25% |
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 | 97.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.59% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.50% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.72% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.24% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.22% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.27% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.97% | 96.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.67% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.50% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.93% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.22% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.16% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.93% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.65% | 82.69% |
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 | 162914437 |
| LOTUS | LTS0104192 |
| wikiData | Q105344212 |