[(2R,4R,6R,10S,12S)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate
| Internal ID | 7f8f5a1c-e1fe-4fcd-83e1-c3a6a2f57da9 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [(2R,4R,6R,10S,12S)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate |
| SMILES (Canonical) | CC(=C)C1CC(C2=CC(CC3(C(O3)C4=CC(=C(C1)O4)C=O)C)OC2=O)OC(=O)C |
| SMILES (Isomeric) | CC(=C)[C@H]1C[C@@H](C2=C[C@@H](C[C@@]3([C@@H](O3)C4=CC(=C(C1)O4)C=O)C)OC2=O)OC(=O)C |
| InChI | InChI=1S/C22H24O7/c1-11(2)13-5-17-14(10-23)7-19(28-17)20-22(4,29-20)9-15-8-16(21(25)27-15)18(6-13)26-12(3)24/h7-8,10,13,15,18,20H,1,5-6,9H2,2-4H3/t13-,15+,18+,20+,22-/m1/s1 |
| InChI Key | NPZNRRDKNMSIDD-KDCJINKYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H24O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 95.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(2R,4R,6R,10S,12S)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ac4722a0-85af-11ee-b415-252ab855f6d7.jpg "2D Structure of [(2R,4R,6R,10S,12S)-15-formyl-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-trien-10-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.5124 | 51.24% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5667 | 56.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8056 | 80.56% |
| OATP1B3 inhibitior | + | 0.8581 | 85.81% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6175 | 61.75% |
| P-glycoprotein inhibitior | + | 0.6691 | 66.91% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6485 | 64.85% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.8812 | 88.12% |
| CYP3A4 inhibition | - | 0.5859 | 58.59% |
| CYP2C9 inhibition | - | 0.7741 | 77.41% |
| CYP2C19 inhibition | - | 0.7380 | 73.80% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.5107 | 51.07% |
| CYP2C8 inhibition | + | 0.5637 | 56.37% |
| CYP inhibitory promiscuity | - | 0.8042 | 80.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4750 | 47.50% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | - | 0.9221 | 92.21% |
| Skin irritation | - | 0.6897 | 68.97% |
| Skin corrosion | - | 0.9158 | 91.58% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7397 | 73.97% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6133 | 61.33% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5662 | 56.62% |
| Acute Oral Toxicity (c) | III | 0.4642 | 46.42% |
| Estrogen receptor binding | + | 0.6852 | 68.52% |
| Androgen receptor binding | + | 0.6529 | 65.29% |
| Thyroid receptor binding | - | 0.5177 | 51.77% |
| Glucocorticoid receptor binding | + | 0.7973 | 79.73% |
| Aromatase binding | + | 0.5336 | 53.36% |
| PPAR gamma | + | 0.7085 | 70.85% |
| Honey bee toxicity | - | 0.6255 | 62.55% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9876 | 98.76% |
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 | 98.22% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.30% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.33% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.44% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.21% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.80% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.59% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.18% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.20% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.13% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.91% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.07% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.15% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.77% | 94.73% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.25% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101607295 |
| LOTUS | LTS0134422 |
| wikiData | Q105183590 |