(1S,4E,6S,13R,14S)-6,8,11-trihydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7,9,11-tetraen-16-one
| Internal ID | d8ceee9b-19c8-4ffa-89bd-bb179b02e0d6 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (1S,4E,6S,13R,14S)-6,8,11-trihydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7,9,11-tetraen-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H16O6/c1-7-3-2-6-16-14(22-16)13(21-15(16)20)11-9(18)5-4-8(17)10(11)12(7)19/h3-5,12-14,17-19H,2,6H2,1H3/b7-3+/t12-,13+,14-,16-/m0/s1 |
| InChI Key | UUTMDRVBLMQCDI-VAXWODBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H16O6 |
| Molecular Weight | 304.29 g/mol |
| Exact Mass | 304.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 99.50 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,4E,6S,13R,14S)-6,8,11-trihydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7,9,11-tetraen-16-one](https://plantaedb.com/storage/docs/compounds/2023/11/a5941010-8473-11ee-9448-8d19417b8aa1.jpg "2D Structure of (1S,4E,6S,13R,14S)-6,8,11-trihydroxy-5-methyl-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7,9,11-tetraen-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9576 | 95.76% |
| Caco-2 | - | 0.7423 | 74.23% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7311 | 73.11% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9507 | 95.07% |
| OATP1B3 inhibitior | + | 0.9692 | 96.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8424 | 84.24% |
| P-glycoprotein inhibitior | - | 0.9231 | 92.31% |
| P-glycoprotein substrate | - | 0.8222 | 82.22% |
| CYP3A4 substrate | + | 0.5698 | 56.98% |
| CYP2C9 substrate | - | 0.7782 | 77.82% |
| CYP2D6 substrate | - | 0.7692 | 76.92% |
| CYP3A4 inhibition | - | 0.7337 | 73.37% |
| CYP2C9 inhibition | - | 0.6370 | 63.70% |
| CYP2C19 inhibition | - | 0.6366 | 63.66% |
| CYP2D6 inhibition | - | 0.8334 | 83.34% |
| CYP1A2 inhibition | + | 0.5727 | 57.27% |
| CYP2C8 inhibition | - | 0.8097 | 80.97% |
| CYP inhibitory promiscuity | - | 0.5122 | 51.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.5136 | 51.36% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.8276 | 82.76% |
| Skin irritation | - | 0.6119 | 61.19% |
| Skin corrosion | - | 0.8714 | 87.14% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7911 | 79.11% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7274 | 72.74% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6810 | 68.10% |
| Acute Oral Toxicity (c) | I | 0.3274 | 32.74% |
| Estrogen receptor binding | - | 0.5169 | 51.69% |
| Androgen receptor binding | + | 0.6724 | 67.24% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8287 | 82.87% |
| Aromatase binding | - | 0.7176 | 71.76% |
| PPAR gamma | + | 0.5469 | 54.69% |
| Honey bee toxicity | - | 0.8981 | 89.81% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9390 | 93.90% |
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 | 96.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.28% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.77% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.29% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.77% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.56% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.95% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.89% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.69% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.76% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.56% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.18% | 90.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.77% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.44% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.28% | 90.00% |
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 | 102459122 |
| LOTUS | LTS0088240 |
| wikiData | Q105279576 |