15-Chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-2,7,12-trione
| Internal ID | 26a2a1fd-d5bc-4b58-a3a9-e7a7a99a533f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 15-chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-2,7,12-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H23ClO6/c1-11-7-8-12(21)5-3-4-6-13(22)9-14-17(19(24)26-11)16(25-2)10-15(23)18(14)20/h10-11,23H,3-9H2,1-2H3 |
| InChI Key | JNKRTJRXFORYGR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H23ClO6 |
| Molecular Weight | 382.80 g/mol |
| Exact Mass | 382.1183161 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 15-Chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-2,7,12-trione](https://plantaedb.com/storage/docs/compounds/2023/11/531ad6f0-854f-11ee-9b56-6152cebe2dfe.jpg "2D Structure of 15-Chloro-16-hydroxy-18-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-2,7,12-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.6666 | 66.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6690 | 66.90% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9128 | 91.28% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5514 | 55.14% |
| P-glycoprotein inhibitior | - | 0.6822 | 68.22% |
| P-glycoprotein substrate | - | 0.8436 | 84.36% |
| CYP3A4 substrate | + | 0.5881 | 58.81% |
| CYP2C9 substrate | - | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.8401 | 84.01% |
| CYP3A4 inhibition | - | 0.7592 | 75.92% |
| CYP2C9 inhibition | - | 0.7716 | 77.16% |
| CYP2C19 inhibition | - | 0.7677 | 76.77% |
| CYP2D6 inhibition | - | 0.9143 | 91.43% |
| CYP1A2 inhibition | + | 0.6448 | 64.48% |
| CYP2C8 inhibition | - | 0.5749 | 57.49% |
| CYP inhibitory promiscuity | - | 0.9262 | 92.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7324 | 73.24% |
| Carcinogenicity (trinary) | Non-required | 0.6256 | 62.56% |
| Eye corrosion | - | 0.9747 | 97.47% |
| Eye irritation | - | 0.8635 | 86.35% |
| Skin irritation | - | 0.7459 | 74.59% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4087 | 40.87% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8446 | 84.46% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7366 | 73.66% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7365 | 73.65% |
| Acute Oral Toxicity (c) | II | 0.4213 | 42.13% |
| Estrogen receptor binding | + | 0.7369 | 73.69% |
| Androgen receptor binding | + | 0.6092 | 60.92% |
| Thyroid receptor binding | - | 0.5965 | 59.65% |
| Glucocorticoid receptor binding | + | 0.7841 | 78.41% |
| Aromatase binding | + | 0.5962 | 59.62% |
| PPAR gamma | + | 0.6509 | 65.09% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5051 | 50.51% |
| Fish aquatic toxicity | + | 0.9946 | 99.46% |
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 | 99.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.36% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.22% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.91% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.13% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.75% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.59% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.58% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.94% | 98.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.38% | 92.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.06% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.00% | 92.94% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.80% | 97.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.25% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.17% | 97.25% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.05% | 82.67% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.46% | 99.18% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.93% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.23% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.38% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.06% | 99.17% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.47% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.37% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162916898 |
| LOTUS | LTS0198044 |
| wikiData | Q104169698 |