Rhabdastrellin F
| Internal ID | 2186dc12-c734-4a36-9f5e-c6249db9c758 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (2E,4E,6E,8E,10Z)-10-[(3aS,5aR,7S,9aR,9bS)-7-hydroxy-3a,6,6,9a-tetramethyl-2-oxo-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-3-ylidene]-2,6-dimethylundeca-2,4,6,8-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H44O4/c1-20(12-10-14-22(3)28(34)35-8)11-9-13-21(2)27-23(32)19-25-30(6)18-16-26(33)29(4,5)24(30)15-17-31(25,27)7/h9-14,24-26,33H,15-19H2,1-8H3/b12-10+,13-9+,20-11+,22-14+,27-21+/t24-,25-,26-,30-,31-/m0/s1 |
| InChI Key | YEBUSFMLGJIWGK-JKXIPPLWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H44O4 |
| Molecular Weight | 480.70 g/mol |
| Exact Mass | 480.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.67 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL490622 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6380 | 63.80% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8724 | 87.24% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8491 | 84.91% |
| OATP1B3 inhibitior | - | 0.3815 | 38.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6353 | 63.53% |
| BSEP inhibitior | + | 0.9969 | 99.69% |
| P-glycoprotein inhibitior | + | 0.8245 | 82.45% |
| P-glycoprotein substrate | - | 0.6673 | 66.73% |
| CYP3A4 substrate | + | 0.7233 | 72.33% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.9111 | 91.11% |
| CYP3A4 inhibition | - | 0.7954 | 79.54% |
| CYP2C9 inhibition | - | 0.7547 | 75.47% |
| CYP2C19 inhibition | - | 0.8675 | 86.75% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.8236 | 82.36% |
| CYP2C8 inhibition | - | 0.6538 | 65.38% |
| CYP inhibitory promiscuity | - | 0.9290 | 92.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6660 | 66.60% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | + | 0.6134 | 61.34% |
| Skin corrosion | - | 0.9613 | 96.13% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9007 | 90.07% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.6529 | 65.29% |
| skin sensitisation | - | 0.6836 | 68.36% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5628 | 56.28% |
| Acute Oral Toxicity (c) | III | 0.5158 | 51.58% |
| Estrogen receptor binding | + | 0.7981 | 79.81% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6980 | 69.80% |
| Glucocorticoid receptor binding | + | 0.7396 | 73.96% |
| Aromatase binding | + | 0.7679 | 76.79% |
| PPAR gamma | + | 0.7461 | 74.61% |
| Honey bee toxicity | - | 0.6777 | 67.77% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 96.81% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.19% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.56% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.65% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.41% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.14% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.54% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.08% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.27% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.00% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.02% | 99.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.85% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25137306 |
| LOTUS | LTS0139775 |
| wikiData | Q105347148 |