Oidiolactone C
| Internal ID | fdf2f0f0-0c8c-485d-8515-de50bebed5e9 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,2R,4R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h6,10-12H,3-5,7H2,1-2H3/t10-,11+,12+,14+,15-,16-/m0/s1 |
| InChI Key | AAHPRFOQTYCLDM-DIEKJCKJSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C16H18O5 |
| Molecular Weight | 290.31 g/mol |
| Exact Mass | 290.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 65.10 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| (1S,2R,4R,10S,14S,17R)-10,14-Dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione |
| (1S,2R,4R,10S,14S,17R)-10,14-dimethyl-3,6,16-trioxapentacyclo(8.6.1.02,4.04,9.014,17)heptadec-8-ene-7,15-dione |
| RefChem:168008 |
| 234779-58-9 |
| CHEBI:220526 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.7293 | 72.93% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7957 | 79.57% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9845 | 98.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8708 | 87.08% |
| P-glycoprotein inhibitior | - | 0.6530 | 65.30% |
| P-glycoprotein substrate | - | 0.6838 | 68.38% |
| CYP3A4 substrate | + | 0.5593 | 55.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.8265 | 82.65% |
| CYP2C9 inhibition | - | 0.8871 | 88.71% |
| CYP2C19 inhibition | - | 0.9260 | 92.60% |
| CYP2D6 inhibition | - | 0.9159 | 91.59% |
| CYP1A2 inhibition | - | 0.6875 | 68.75% |
| CYP2C8 inhibition | - | 0.8311 | 83.11% |
| CYP inhibitory promiscuity | - | 0.9098 | 90.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5356 | 53.56% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | - | 0.5776 | 57.76% |
| Skin corrosion | - | 0.8623 | 86.23% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8400 | 84.00% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | - | 0.8068 | 80.68% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7283 | 72.83% |
| Acute Oral Toxicity (c) | III | 0.4088 | 40.88% |
| Estrogen receptor binding | + | 0.8822 | 88.22% |
| Androgen receptor binding | + | 0.6943 | 69.43% |
| Thyroid receptor binding | + | 0.5710 | 57.10% |
| Glucocorticoid receptor binding | + | 0.6188 | 61.88% |
| Aromatase binding | - | 0.5638 | 56.38% |
| PPAR gamma | + | 0.7727 | 77.27% |
| Honey bee toxicity | - | 0.7977 | 79.77% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.06% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.51% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.44% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.74% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.32% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.41% | 97.25% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.13% | 85.30% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.95% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.82% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.81% | 96.77% |
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 | 9860790 |
| LOTUS | LTS0182348 |
| wikiData | Q77569206 |