Fomentarol C
| Internal ID | a98f9dd2-3dbd-4270-a2a8-1fe0c6424d49 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-6-ethoxy-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O3/c1-8-33-27-17-23-25-12-11-24(21(5)10-9-20(4)19(2)3)28(25,6)15-14-26(23)29(7)16-13-22(31)18-30(27,29)32/h9-10,17,19-22,24-27,31-32H,8,11-16,18H2,1-7H3/b10-9+/t20-,21+,22-,24+,25-,26-,27+,28+,29+,30-/m0/s1 |
| InChI Key | AOULALMVQHSBFD-RZNWTAFTSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| (22e,24r)-3beta,5alpha-dihydroxy-6beta-ethoxyergosta-7,22-diene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | - | 0.5451 | 54.51% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6263 | 62.63% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7597 | 75.97% |
| OATP1B3 inhibitior | + | 0.9730 | 97.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7243 | 72.43% |
| BSEP inhibitior | + | 0.6794 | 67.94% |
| P-glycoprotein inhibitior | - | 0.5228 | 52.28% |
| P-glycoprotein substrate | - | 0.5212 | 52.12% |
| CYP3A4 substrate | + | 0.6864 | 68.64% |
| CYP2C9 substrate | - | 0.7713 | 77.13% |
| CYP2D6 substrate | - | 0.7662 | 76.62% |
| CYP3A4 inhibition | - | 0.8848 | 88.48% |
| CYP2C9 inhibition | - | 0.7230 | 72.30% |
| CYP2C19 inhibition | - | 0.7868 | 78.68% |
| CYP2D6 inhibition | - | 0.9087 | 90.87% |
| CYP1A2 inhibition | - | 0.8954 | 89.54% |
| CYP2C8 inhibition | + | 0.4765 | 47.65% |
| CYP inhibitory promiscuity | - | 0.5349 | 53.49% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6341 | 63.41% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9599 | 95.99% |
| Skin irritation | - | 0.5181 | 51.81% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3592 | 35.92% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5424 | 54.24% |
| skin sensitisation | - | 0.8306 | 83.06% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7247 | 72.47% |
| Acute Oral Toxicity (c) | III | 0.5797 | 57.97% |
| Estrogen receptor binding | + | 0.8200 | 82.00% |
| Androgen receptor binding | + | 0.6383 | 63.83% |
| Thyroid receptor binding | + | 0.6617 | 66.17% |
| Glucocorticoid receptor binding | + | 0.7066 | 70.66% |
| Aromatase binding | - | 0.4888 | 48.88% |
| PPAR gamma | + | 0.5392 | 53.92% |
| Honey bee toxicity | - | 0.7769 | 77.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 98.21% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.20% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.94% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.32% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.62% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.27% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.78% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.63% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.12% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.73% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.16% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.97% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.96% | 100.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.63% | 94.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.51% | 94.75% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.65% | 92.86% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.78% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.99% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71734692 |
| LOTUS | LTS0084657 |
| wikiData | Q75059864 |