6,7,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione
| Internal ID | 4c441e23-7922-4f6b-bf1c-79dbfa195a02 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 6,7,16,18-tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O7/c1-10-6-15(22)14(21)5-3-2-4-12(19)7-11-8-13(20)9-16(23)17(11)18(24)25-10/h8-10,14-15,20-23H,2-7H2,1H3 |
| InChI Key | VLQGDJXRIOZLEX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O7 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 6,7,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/671618-tetrahydroxy-4-methyl-3-oxabicyclo1240octadeca-1141517-triene-212-dione.jpg "2D Structure of 6,7,16,18-Tetrahydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7652 | 76.52% |
| Caco-2 | - | 0.6393 | 63.93% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6875 | 68.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8842 | 88.42% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8821 | 88.21% |
| BSEP inhibitior | - | 0.6973 | 69.73% |
| P-glycoprotein inhibitior | - | 0.8570 | 85.70% |
| P-glycoprotein substrate | - | 0.8325 | 83.25% |
| CYP3A4 substrate | + | 0.5925 | 59.25% |
| CYP2C9 substrate | + | 0.8134 | 81.34% |
| CYP2D6 substrate | - | 0.8471 | 84.71% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.9255 | 92.55% |
| CYP2C19 inhibition | - | 0.8326 | 83.26% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.5793 | 57.93% |
| CYP2C8 inhibition | - | 0.7135 | 71.35% |
| CYP inhibitory promiscuity | - | 0.9923 | 99.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6778 | 67.78% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8336 | 83.36% |
| Skin irritation | - | 0.6208 | 62.08% |
| Skin corrosion | - | 0.8879 | 88.79% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.7670 | 76.70% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7479 | 74.79% |
| Acute Oral Toxicity (c) | III | 0.4710 | 47.10% |
| Estrogen receptor binding | + | 0.6850 | 68.50% |
| Androgen receptor binding | + | 0.6683 | 66.83% |
| Thyroid receptor binding | - | 0.6800 | 68.00% |
| Glucocorticoid receptor binding | + | 0.7069 | 70.69% |
| Aromatase binding | - | 0.5258 | 52.58% |
| PPAR gamma | + | 0.5576 | 55.76% |
| Honey bee toxicity | - | 0.8544 | 85.44% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9555 | 95.55% |
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 | 98.91% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.93% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.88% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.89% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.42% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.37% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.26% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.19% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.46% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.06% | 97.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.16% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.87% | 92.94% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.53% | 95.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.04% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.90% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.57% | 95.50% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.46% | 96.12% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.26% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.99% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.43% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.35% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.02% | 93.56% |
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 | 21061840 |
| LOTUS | LTS0062146 |
| wikiData | Q105288588 |