Roussoellol C
| Internal ID | 145c5fd3-1916-481b-b119-e5995d32401b |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,3S,7R,13S,14S,15R,16R)-13,14-dihydroxy-6-(1-hydroxypropan-2-yl)-3,15-dimethyl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O5/c1-10(9-21)12-6-7-19(3)8-14-11(2)17(22)20(24)16(14)13(18(23)25-20)4-5-15(12)19/h4,6,10-11,14-17,21-22,24H,5,7-9H2,1-3H3/t10?,11-,14+,15+,16+,17+,19-,20+/m1/s1 |
| InChI Key | VVHAZGQJJARDLE-KXPHNLTQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| (1S,3S,7R,13S,14S,15R,16R)-13,14-dihydroxy-6-(1-hydroxypropan-2-yl)-3,15-dimethyl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-11-one |
| (1S,3S,7R,13S,14S,15R,16R)-13,14-dihydroxy-6-(1-hydroxypropan-2-yl)-3,15-dimethyl-12-oxatetracyclo(8.5.1.03,7.013,16)hexadeca-5,9-dien-11-one |
| (1S,3S,7R,9E,13S,14S,15R,16R)-13,14-dihydroxy-6-(1-hydroxypropan-2-yl)-3,15-dimethyl-12-oxatetracyclo(8.5.1.03,7.013,16)hexadeca-5,9-dien-11-one |
| (1S,3S,7R,9E,13S,14S,15R,16R)-13,14-dihydroxy-6-(1-hydroxypropan-2-yl)-3,15-dimethyl-12-oxatetracyclo[8.5.1.03,7.013,16]hexadeca-5,9-dien-11-one |
| RefChem:179972 |
| Roubetaoellol C |
| CHEBI:213427 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9600 | 96.00% |
| Caco-2 | + | 0.5202 | 52.02% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6612 | 66.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | + | 0.6000 | 60.00% |
| P-glycoprotein inhibitior | - | 0.7609 | 76.09% |
| P-glycoprotein substrate | - | 0.6645 | 66.45% |
| CYP3A4 substrate | + | 0.6110 | 61.10% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.8737 | 87.37% |
| CYP3A4 inhibition | - | 0.7150 | 71.50% |
| CYP2C9 inhibition | - | 0.7994 | 79.94% |
| CYP2C19 inhibition | - | 0.8067 | 80.67% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.5271 | 52.71% |
| CYP2C8 inhibition | - | 0.8290 | 82.90% |
| CYP inhibitory promiscuity | - | 0.8712 | 87.12% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4623 | 46.23% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9823 | 98.23% |
| Skin irritation | + | 0.4929 | 49.29% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4110 | 41.10% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6554 | 65.54% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5908 | 59.08% |
| Acute Oral Toxicity (c) | III | 0.5572 | 55.72% |
| Estrogen receptor binding | + | 0.8049 | 80.49% |
| Androgen receptor binding | + | 0.6338 | 63.38% |
| Thyroid receptor binding | + | 0.6841 | 68.41% |
| Glucocorticoid receptor binding | + | 0.7788 | 77.88% |
| Aromatase binding | + | 0.6172 | 61.72% |
| PPAR gamma | + | 0.6579 | 65.79% |
| Honey bee toxicity | - | 0.8405 | 84.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9827 | 98.27% |
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 | 97.36% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.35% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.85% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.54% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.49% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.72% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.41% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.07% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.40% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.04% | 96.47% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.84% | 98.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590607 |
| LOTUS | LTS0047389 |
| wikiData | Q105297665 |