(4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione
| Internal ID | d8a71533-2cb7-4a89-bb13-7ec2e0eae32d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m1/s1 |
| InChI Key | JBVLZTRASUVBJM-GFCCVEGCSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H24O5 |
| Molecular Weight | 320.40 g/mol |
| Exact Mass | 320.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4r-1618-dihydroxy-4-methyl-3-oxabicyclo1240octadeca-1141517-triene-212-dione.jpg "2D Structure of (4R)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9238 | 92.38% |
| Caco-2 | + | 0.5704 | 57.04% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6993 | 69.93% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7864 | 78.64% |
| P-glycoprotein inhibitior | - | 0.8441 | 84.41% |
| P-glycoprotein substrate | - | 0.9075 | 90.75% |
| CYP3A4 substrate | + | 0.5610 | 56.10% |
| CYP2C9 substrate | + | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | + | 0.6451 | 64.51% |
| CYP2C9 inhibition | - | 0.8299 | 82.99% |
| CYP2C19 inhibition | - | 0.7884 | 78.84% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | + | 0.6923 | 69.23% |
| CYP2C8 inhibition | - | 0.6301 | 63.01% |
| CYP inhibitory promiscuity | - | 0.9477 | 94.77% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.7332 | 73.32% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.5698 | 56.98% |
| Skin corrosion | - | 0.8727 | 87.27% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4021 | 40.21% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7177 | 71.77% |
| skin sensitisation | - | 0.8371 | 83.71% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7530 | 75.30% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7209 | 72.09% |
| Acute Oral Toxicity (c) | III | 0.4663 | 46.63% |
| Estrogen receptor binding | + | 0.7009 | 70.09% |
| Androgen receptor binding | + | 0.7506 | 75.06% |
| Thyroid receptor binding | - | 0.6599 | 65.99% |
| Glucocorticoid receptor binding | + | 0.6451 | 64.51% |
| Aromatase binding | - | 0.5936 | 59.36% |
| PPAR gamma | + | 0.7104 | 71.04% |
| Honey bee toxicity | - | 0.9417 | 94.17% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9788 | 97.88% |
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 | 98.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.28% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.95% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.97% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.47% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.59% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.99% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.00% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 85.01% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.30% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.22% | 92.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.48% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.54% | 98.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.12% | 99.18% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.87% | 82.67% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.44% | 96.21% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.30% | 96.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.23% | 96.09% |
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 | 45272593 |
| LOTUS | LTS0180727 |
| wikiData | Q105124605 |