Roridin F
| Internal ID | ceb2467e-87d8-45d0-bc74-459e55cdd8c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Trichothecenes |
| IUPAC Name | methyl (2E,4E,6R,7R)-7-hydroxy-6-[(E)-5-[[(1S,2R,7R,9R,11R,12S)-11-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methoxy]-3-methyl-5-oxopent-3-enoxy]octa-2,4-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H42O9/c1-19-10-12-29(24(14-19)39-25-16-23(32)28(29,4)30(25)18-38-30)17-37-27(34)15-20(2)11-13-36-22(21(3)31)8-6-7-9-26(33)35-5/h6-9,14-15,21-25,31-32H,10-13,16-18H2,1-5H3/b8-6+,9-7+,20-15+/t21-,22-,23-,24-,25-,28-,29-,30+/m1/s1 |
| InChI Key | ZCRBTLSNHWRJKQ-YHZQNRMTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H42O9 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8847 | 88.47% |
| Caco-2 | - | 0.7939 | 79.39% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7365 | 73.65% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8114 | 81.14% |
| OATP1B3 inhibitior | + | 0.9723 | 97.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6771 | 67.71% |
| BSEP inhibitior | + | 0.9768 | 97.68% |
| P-glycoprotein inhibitior | + | 0.8182 | 81.82% |
| P-glycoprotein substrate | + | 0.6839 | 68.39% |
| CYP3A4 substrate | + | 0.7210 | 72.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8816 | 88.16% |
| CYP3A4 inhibition | - | 0.8916 | 89.16% |
| CYP2C9 inhibition | - | 0.8702 | 87.02% |
| CYP2C19 inhibition | - | 0.8955 | 89.55% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.8558 | 85.58% |
| CYP2C8 inhibition | + | 0.6512 | 65.12% |
| CYP inhibitory promiscuity | - | 0.9507 | 95.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5732 | 57.32% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9414 | 94.14% |
| Skin irritation | - | 0.5544 | 55.44% |
| Skin corrosion | - | 0.9397 | 93.97% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7329 | 73.29% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5684 | 56.84% |
| skin sensitisation | - | 0.8801 | 88.01% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5858 | 58.58% |
| Acute Oral Toxicity (c) | I | 0.7761 | 77.61% |
| Estrogen receptor binding | + | 0.7999 | 79.99% |
| Androgen receptor binding | + | 0.7423 | 74.23% |
| Thyroid receptor binding | + | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | + | 0.8412 | 84.12% |
| Aromatase binding | + | 0.6469 | 64.69% |
| PPAR gamma | + | 0.6465 | 64.65% |
| Honey bee toxicity | - | 0.6832 | 68.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9443 | 94.43% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.59% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.44% | 94.45% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.49% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.04% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.36% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.32% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.24% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.74% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.88% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.28% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.22% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.79% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.64% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.49% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 85.21% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.50% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.53% | 89.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.53% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.24% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.45% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.91% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.69% | 96.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.57% | 89.50% |
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 | 145720769 |
| LOTUS | LTS0029522 |
| wikiData | Q105371376 |