8,12,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
| Internal ID | f1aab25d-bf94-458a-b4a1-79cc738afa46 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 8,12,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O6/c1-11-4-2-5-13(19)6-3-7-14(20)8-12-9-15(21)10-16(22)17(12)18(23)24-11/h9-11,13-14,19-22H,2-8H2,1H3 |
| InChI Key | RUKNLXKLHDXQSW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O6 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.26 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 8,12,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8121618-tetrahydroxy-4-methyl-3-oxabicyclo1240octadeca-1141517-trien-2-one.jpg "2D Structure of 8,12,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | + | 0.4879 | 48.79% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6668 | 66.68% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8672 | 86.72% |
| OATP1B3 inhibitior | + | 0.9249 | 92.49% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9321 | 93.21% |
| BSEP inhibitior | - | 0.8323 | 83.23% |
| P-glycoprotein inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein substrate | - | 0.8600 | 86.00% |
| CYP3A4 substrate | + | 0.5672 | 56.72% |
| CYP2C9 substrate | - | 0.5565 | 55.65% |
| CYP2D6 substrate | - | 0.8260 | 82.60% |
| CYP3A4 inhibition | + | 0.6622 | 66.22% |
| CYP2C9 inhibition | - | 0.8967 | 89.67% |
| CYP2C19 inhibition | - | 0.7774 | 77.74% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | + | 0.7088 | 70.88% |
| CYP2C8 inhibition | - | 0.8104 | 81.04% |
| CYP inhibitory promiscuity | - | 0.9482 | 94.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9111 | 91.11% |
| Carcinogenicity (trinary) | Non-required | 0.6882 | 68.82% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.7577 | 75.77% |
| Skin irritation | - | 0.5466 | 54.66% |
| Skin corrosion | - | 0.8881 | 88.81% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4874 | 48.74% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7668 | 76.68% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8921 | 89.21% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5568 | 55.68% |
| Acute Oral Toxicity (c) | III | 0.5274 | 52.74% |
| Estrogen receptor binding | + | 0.8856 | 88.56% |
| Androgen receptor binding | + | 0.7639 | 76.39% |
| Thyroid receptor binding | + | 0.5505 | 55.05% |
| Glucocorticoid receptor binding | + | 0.6654 | 66.54% |
| Aromatase binding | + | 0.5367 | 53.67% |
| PPAR gamma | + | 0.7574 | 75.74% |
| Honey bee toxicity | - | 0.9245 | 92.45% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9605 | 96.05% |
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 | 97.02% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.32% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.98% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.54% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.00% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.59% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.40% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.84% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.72% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.64% | 95.89% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.34% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.81% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.63% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.13% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.78% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.63% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162843429 |
| LOTUS | LTS0112174 |
| wikiData | Q105245674 |