(1S,5R,9R,13S,14R)-11,14,16-trihydroxy-10,17-dimethyl-3,7-dioxapentacyclo[11.4.0.01,5.05,9.09,14]heptadeca-10,16-diene-4,12,15-trione
| Internal ID | 49c8d5e9-5eec-4cf7-87cc-2a813125f53a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1S,5R,9R,13S,14R)-11,14,16-trihydroxy-10,17-dimethyl-3,7-dioxapentacyclo[11.4.0.01,5.05,9.09,14]heptadeca-10,16-diene-4,12,15-trione |
| SMILES (Canonical) | CC1=C(C(=O)C2(C3C14COC(=O)C45C2(COC5)C(=C(C3=O)O)C)O)O |
| SMILES (Isomeric) | CC1=C(C(=O)[C@]2([C@@H]3[C@]14COC(=O)[C@@]45[C@@]2(COC5)C(=C(C3=O)O)C)O)O |
| InChI | InChI=1S/C17H16O8/c1-6-9(19)12(21)17(23)11-10(20)8(18)7(2)15(17)4-24-5-16(15)13(22)25-3-14(6,11)16/h11,18-19,23H,3-5H2,1-2H3/t11-,14-,15+,16+,17-/m0/s1 |
| InChI Key | MDXYLODIRJHEHM-VGVPKUIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O8 |
| Molecular Weight | 348.30 g/mol |
| Exact Mass | 348.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -0.28 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,5R,9R,13S,14R)-11,14,16-trihydroxy-10,17-dimethyl-3,7-dioxapentacyclo[11.4.0.01,5.05,9.09,14]heptadeca-10,16-diene-4,12,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/260c8020-854f-11ee-8403-4586c86edc79.jpg "2D Structure of (1S,5R,9R,13S,14R)-11,14,16-trihydroxy-10,17-dimethyl-3,7-dioxapentacyclo[11.4.0.01,5.05,9.09,14]heptadeca-10,16-diene-4,12,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9417 | 94.17% |
| Caco-2 | - | 0.6465 | 64.65% |
| Blood Brain Barrier | + | 0.6027 | 60.27% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7313 | 73.13% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9585 | 95.85% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8411 | 84.11% |
| P-glycoprotein inhibitior | - | 0.8376 | 83.76% |
| P-glycoprotein substrate | - | 0.7968 | 79.68% |
| CYP3A4 substrate | + | 0.5479 | 54.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8943 | 89.43% |
| CYP3A4 inhibition | - | 0.8742 | 87.42% |
| CYP2C9 inhibition | - | 0.8278 | 82.78% |
| CYP2C19 inhibition | - | 0.8538 | 85.38% |
| CYP2D6 inhibition | - | 0.9281 | 92.81% |
| CYP1A2 inhibition | - | 0.8722 | 87.22% |
| CYP2C8 inhibition | - | 0.8853 | 88.53% |
| CYP inhibitory promiscuity | - | 0.8964 | 89.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5432 | 54.32% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.5328 | 53.28% |
| Skin irritation | - | 0.6592 | 65.92% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8436 | 84.36% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8052 | 80.52% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.8204 | 82.04% |
| Acute Oral Toxicity (c) | I | 0.3580 | 35.80% |
| Estrogen receptor binding | + | 0.7572 | 75.72% |
| Androgen receptor binding | + | 0.7421 | 74.21% |
| Thyroid receptor binding | - | 0.5284 | 52.84% |
| Glucocorticoid receptor binding | - | 0.5099 | 50.99% |
| Aromatase binding | + | 0.5655 | 56.55% |
| PPAR gamma | - | 0.5221 | 52.21% |
| Honey bee toxicity | - | 0.9090 | 90.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9896 | 98.96% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.68% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.70% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.55% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.92% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.57% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.02% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.95% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.59% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.36% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139584160 |
| LOTUS | LTS0028903 |
| wikiData | Q77280355 |