thielavialide C
| Internal ID | 4311ce28-634c-47c5-99d6-0f510fd0981e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (3S,6S,6'S,7S)-6,7-dihydroxy-6,6'-dimethylspiro[4,7-dihydro-1H-cyclopenta[c]pyran-3,2'-oxane]-5-one |
| SMILES (Canonical) | CC1CCCC2(O1)CC3=C(CO2)C(C(C3=O)(C)O)O |
| SMILES (Isomeric) | C[C@H]1CCC[C@]2(O1)CC3=C(CO2)[C@@H]([C@](C3=O)(C)O)O |
| InChI | InChI=1S/C14H20O5/c1-8-4-3-5-14(19-8)6-9-10(7-18-14)12(16)13(2,17)11(9)15/h8,12,16-17H,3-7H2,1-2H3/t8-,12-,13+,14-/m0/s1 |
| InChI Key | UOOOPJKFPIXGCM-IOEYQFCTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H20O5 |
| Molecular Weight | 268.30 g/mol |
| Exact Mass | 268.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9453 | 94.53% |
| Caco-2 | + | 0.6255 | 62.55% |
| Blood Brain Barrier | - | 0.7642 | 76.42% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8777 | 87.77% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9317 | 93.17% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6346 | 63.46% |
| BSEP inhibitior | - | 0.7739 | 77.39% |
| P-glycoprotein inhibitior | - | 0.9367 | 93.67% |
| P-glycoprotein substrate | - | 0.7727 | 77.27% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.8539 | 85.39% |
| CYP3A4 inhibition | - | 0.9437 | 94.37% |
| CYP2C9 inhibition | - | 0.9363 | 93.63% |
| CYP2C19 inhibition | - | 0.9438 | 94.38% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.7741 | 77.41% |
| CYP2C8 inhibition | - | 0.9149 | 91.49% |
| CYP inhibitory promiscuity | - | 0.9637 | 96.37% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5402 | 54.02% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8873 | 88.73% |
| Skin irritation | + | 0.5540 | 55.40% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7475 | 74.75% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8830 | 88.30% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6762 | 67.62% |
| Acute Oral Toxicity (c) | III | 0.3937 | 39.37% |
| Estrogen receptor binding | + | 0.5398 | 53.98% |
| Androgen receptor binding | - | 0.5671 | 56.71% |
| Thyroid receptor binding | + | 0.5750 | 57.50% |
| Glucocorticoid receptor binding | + | 0.7484 | 74.84% |
| Aromatase binding | - | 0.5878 | 58.78% |
| PPAR gamma | + | 0.6328 | 63.28% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9796 | 97.96% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.66% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 91.49% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.54% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.24% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.48% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.57% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.12% | 97.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 87.56% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.86% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.73% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.30% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.02% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.71% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.22% | 95.89% |
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 | 139585783 |
| LOTUS | LTS0020980 |
| wikiData | Q77491581 |