[(1R,3S,4R,7R,8R,12R)-8-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-3-yl] acetate
| Internal ID | 09bfe8f2-a13f-4c15-b3b9-9b4e22c433c1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1R,3S,4R,7R,8R,12R)-8-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CCC(C(=O)CCC(C3CCC1(O3)C)(C)O)(OC(=O)C2=C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@H]2CC[C@](C(=O)CC[C@@]([C@H]3CC[C@]1(O3)C)(C)O)(OC(=O)C2=C)C |
| InChI | InChI=1S/C22H32O7/c1-13-15-6-10-21(4,29-19(13)25)16(24)7-9-20(3,26)17-8-11-22(5,28-17)18(12-15)27-14(2)23/h15,17-18,26H,1,6-12H2,2-5H3/t15-,17-,18+,20-,21-,22-/m1/s1 |
| InChI Key | ADEVBUKPYQGFGW-DWADQXAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O7 |
| Molecular Weight | 408.50 g/mol |
| Exact Mass | 408.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1R,3S,4R,7R,8R,12R)-8-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5f69e680-853e-11ee-8aa9-45dd7d2e5de3.jpg "2D Structure of [(1R,3S,4R,7R,8R,12R)-8-hydroxy-4,8,12-trimethyl-15-methylidene-11,14-dioxo-13,18-dioxatricyclo[10.3.2.14,7]octadecan-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | - | 0.5140 | 51.40% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6798 | 67.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9011 | 90.11% |
| OATP1B3 inhibitior | + | 0.8296 | 82.96% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7092 | 70.92% |
| BSEP inhibitior | - | 0.6814 | 68.14% |
| P-glycoprotein inhibitior | - | 0.4433 | 44.33% |
| P-glycoprotein substrate | - | 0.7236 | 72.36% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.6083 | 60.83% |
| CYP2C9 inhibition | - | 0.7017 | 70.17% |
| CYP2C19 inhibition | - | 0.7043 | 70.43% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | + | 0.5307 | 53.07% |
| CYP2C8 inhibition | + | 0.5791 | 57.91% |
| CYP inhibitory promiscuity | - | 0.9601 | 96.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5641 | 56.41% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8904 | 89.04% |
| Skin irritation | + | 0.5354 | 53.54% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5511 | 55.11% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5443 | 54.43% |
| skin sensitisation | - | 0.8154 | 81.54% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.7860 | 78.60% |
| Acute Oral Toxicity (c) | III | 0.4062 | 40.62% |
| Estrogen receptor binding | + | 0.8471 | 84.71% |
| Androgen receptor binding | + | 0.6268 | 62.68% |
| Thyroid receptor binding | + | 0.6209 | 62.09% |
| Glucocorticoid receptor binding | + | 0.8485 | 84.85% |
| Aromatase binding | + | 0.7802 | 78.02% |
| PPAR gamma | + | 0.5676 | 56.76% |
| Honey bee toxicity | - | 0.7769 | 77.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 98.02% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.57% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.31% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.65% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.69% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.56% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.89% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.68% | 97.79% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.44% | 89.63% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.47% | 95.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.31% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.13% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.70% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.11% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.01% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.63% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.59% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.40% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.17% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.17% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.15% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162929086 |
| LOTUS | LTS0184192 |
| wikiData | Q104909516 |