[(1E,3S,4R,7R,8S,10S,12Z,16S)-16-acetyloxy-8-chloro-3-hydroxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatricyclo[12.2.1.03,7]heptadeca-1,12,14(17)-trien-10-yl] acetate
| Internal ID | feae6f31-0441-4954-b59a-4663aa37e099 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(1E,3S,4R,7R,8S,10S,12Z,16S)-16-acetyloxy-8-chloro-3-hydroxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatricyclo[12.2.1.03,7]heptadeca-1,12,14(17)-trien-10-yl] acetate |
| SMILES (Canonical) | CC1C(=O)OC2C1(C=C3C(=C(C=CCC(C(=C)C2Cl)OC(=O)C)C(=O)C3(C)OC(=O)C)C)O |
| SMILES (Isomeric) | C[C@H]1C(=O)O[C@@H]2[C@@]1(/C=C/3\C(=C(/C=C\C[C@@H](C(=C)[C@@H]2Cl)OC(=O)C)C(=O)[C@@]3(C)OC(=O)C)C)O |
| InChI | InChI=1S/C24H27ClO8/c1-11-16-8-7-9-18(31-14(4)26)12(2)19(25)21-24(30,13(3)22(29)32-21)10-17(11)23(6,20(16)28)33-15(5)27/h7-8,10,13,18-19,21,30H,2,9H2,1,3-6H3/b8-7-,17-10+/t13-,18-,19-,21-,23-,24-/m0/s1 |
| InChI Key | IQMWVLDTBJYWTA-ZHMHLXBNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H27ClO8 |
| Molecular Weight | 478.90 g/mol |
| Exact Mass | 478.1394455 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1E,3S,4R,7R,8S,10S,12Z,16S)-16-acetyloxy-8-chloro-3-hydroxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatricyclo[12.2.1.03,7]heptadeca-1,12,14(17)-trien-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8d8a51a0-81ef-11ee-9261-f133e8e8706e.jpg "2D Structure of [(1E,3S,4R,7R,8S,10S,12Z,16S)-16-acetyloxy-8-chloro-3-hydroxy-4,16,17-trimethyl-9-methylidene-5,15-dioxo-6-oxatricyclo[12.2.1.03,7]heptadeca-1,12,14(17)-trien-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9850 | 98.50% |
| Caco-2 | - | 0.6786 | 67.86% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6096 | 60.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8303 | 83.03% |
| OATP1B3 inhibitior | + | 0.8501 | 85.01% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7715 | 77.15% |
| P-glycoprotein inhibitior | + | 0.6763 | 67.63% |
| P-glycoprotein substrate | + | 0.5684 | 56.84% |
| CYP3A4 substrate | + | 0.7152 | 71.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9023 | 90.23% |
| CYP3A4 inhibition | - | 0.6437 | 64.37% |
| CYP2C9 inhibition | - | 0.8500 | 85.00% |
| CYP2C19 inhibition | - | 0.8438 | 84.38% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.7549 | 75.49% |
| CYP2C8 inhibition | + | 0.5801 | 58.01% |
| CYP inhibitory promiscuity | - | 0.8875 | 88.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8306 | 83.06% |
| Carcinogenicity (trinary) | Danger | 0.6304 | 63.04% |
| Eye corrosion | - | 0.9664 | 96.64% |
| Eye irritation | - | 0.9373 | 93.73% |
| Skin irritation | - | 0.6202 | 62.02% |
| Skin corrosion | - | 0.8750 | 87.50% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | + | 0.6481 | 64.81% |
| skin sensitisation | - | 0.6949 | 69.49% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.8090 | 80.90% |
| Acute Oral Toxicity (c) | III | 0.5358 | 53.58% |
| Estrogen receptor binding | + | 0.6808 | 68.08% |
| Androgen receptor binding | + | 0.6689 | 66.89% |
| Thyroid receptor binding | + | 0.6638 | 66.38% |
| Glucocorticoid receptor binding | + | 0.7792 | 77.92% |
| Aromatase binding | + | 0.5665 | 56.65% |
| PPAR gamma | + | 0.7264 | 72.64% |
| Honey bee toxicity | - | 0.7341 | 73.41% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9673 | 96.73% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.96% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.45% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.34% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.95% | 96.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.98% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.70% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.67% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.41% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.56% | 90.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.18% | 94.80% |
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 | 21774957 |
| LOTUS | LTS0124140 |
| wikiData | Q105118032 |