[(1R,2R,4R,10S,14S,15S)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate
| Internal ID | 4e16e016-4f9b-4666-bb1b-ae05a9432e37 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,2R,4R,10S,14S,15S)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H32O7/c1-13-8-7-9-24(6)22(31-24)21-20(15(3)23(27)30-21)19(29-17(5)26)12-14(2)11-18(10-13)28-16(4)25/h8,11,18-22H,3,7,9-10,12H2,1-2,4-6H3/t18-,19-,20-,21+,22+,24+/m0/s1 |
| InChI Key | DDEPKAPBAYWQPV-SYGNGWRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O7 |
| Molecular Weight | 432.50 g/mol |
| Exact Mass | 432.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4R,10S,14S,15S)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a0446960-7f8b-11ee-84ad-c91210bcb9c1.jpg "2D Structure of [(1R,2R,4R,10S,14S,15S)-14-acetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | - | 0.5919 | 59.19% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6493 | 64.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9064 | 90.64% |
| OATP1B3 inhibitior | + | 0.8776 | 87.76% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8275 | 82.75% |
| P-glycoprotein inhibitior | + | 0.7391 | 73.91% |
| P-glycoprotein substrate | - | 0.7216 | 72.16% |
| CYP3A4 substrate | + | 0.6710 | 67.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8860 | 88.60% |
| CYP3A4 inhibition | - | 0.7094 | 70.94% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.8538 | 85.38% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | + | 0.7042 | 70.42% |
| CYP2C8 inhibition | + | 0.4679 | 46.79% |
| CYP inhibitory promiscuity | - | 0.9388 | 93.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5474 | 54.74% |
| Eye corrosion | - | 0.9767 | 97.67% |
| Eye irritation | - | 0.8551 | 85.51% |
| Skin irritation | - | 0.5241 | 52.41% |
| Skin corrosion | - | 0.8807 | 88.07% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5593 | 55.93% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5309 | 53.09% |
| skin sensitisation | - | 0.7540 | 75.40% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8799 | 87.99% |
| Acute Oral Toxicity (c) | III | 0.5097 | 50.97% |
| Estrogen receptor binding | + | 0.6198 | 61.98% |
| Androgen receptor binding | + | 0.6832 | 68.32% |
| Thyroid receptor binding | + | 0.5335 | 53.35% |
| Glucocorticoid receptor binding | + | 0.7766 | 77.66% |
| Aromatase binding | + | 0.5690 | 56.90% |
| PPAR gamma | + | 0.6337 | 63.37% |
| Honey bee toxicity | - | 0.6195 | 61.95% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 97.02% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.86% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.21% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.03% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.79% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.53% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.47% | 94.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.39% | 93.03% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.05% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.74% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 82.62% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.51% | 89.00% |
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 | 162933104 |
| LOTUS | LTS0050857 |
| wikiData | Q104976286 |