Fomentarol D
| Internal ID | 97929026-fef8-4be4-95c8-93dcb6f25f15 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,5S,9R,10R,13R,14R,15S,17R)-3-hydroxy-17-[(E,2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H54O9/c1-17(7-8-18(2)32(3,4)41)22-15-25(42-31-30(40)29(39)28(38)26(16-35)43-31)27-20-14-24(37)23-13-19(36)9-11-33(23,5)21(20)10-12-34(22,27)6/h7-8,14,17-19,21-23,25-31,35-36,38-41H,9-13,15-16H2,1-6H3/b8-7+/t17-,18+,19+,21+,22-,23-,25+,26-,27-,28-,29+,30-,31-,33-,34-/m1/s1 |
| InChI Key | MMWWBXILAPWVEK-SDCDWHJDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H54O9 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.37678330 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9026 | 90.26% |
| Caco-2 | - | 0.8166 | 81.66% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8474 | 84.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8195 | 81.95% |
| OATP1B3 inhibitior | - | 0.2724 | 27.24% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6568 | 65.68% |
| BSEP inhibitior | + | 0.6062 | 60.62% |
| P-glycoprotein inhibitior | + | 0.6245 | 62.45% |
| P-glycoprotein substrate | - | 0.5723 | 57.23% |
| CYP3A4 substrate | + | 0.7093 | 70.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8930 | 89.30% |
| CYP3A4 inhibition | - | 0.8752 | 87.52% |
| CYP2C9 inhibition | - | 0.8084 | 80.84% |
| CYP2C19 inhibition | - | 0.9022 | 90.22% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.8266 | 82.66% |
| CYP2C8 inhibition | + | 0.4766 | 47.66% |
| CYP inhibitory promiscuity | - | 0.9107 | 91.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6947 | 69.47% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9333 | 93.33% |
| Skin irritation | + | 0.5185 | 51.85% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7454 | 74.54% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5329 | 53.29% |
| skin sensitisation | - | 0.9059 | 90.59% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7704 | 77.04% |
| Acute Oral Toxicity (c) | III | 0.6684 | 66.84% |
| Estrogen receptor binding | + | 0.7339 | 73.39% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | - | 0.5172 | 51.72% |
| Glucocorticoid receptor binding | + | 0.7135 | 71.35% |
| Aromatase binding | + | 0.6431 | 64.31% |
| PPAR gamma | + | 0.6109 | 61.09% |
| Honey bee toxicity | - | 0.7157 | 71.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9645 | 96.45% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.18% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.70% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.53% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.00% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.41% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 92.21% | 94.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.80% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.49% | 95.56% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.73% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.71% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.57% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.49% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.68% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.76% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.90% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.47% | 91.07% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.44% | 98.10% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.04% | 97.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.52% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.16% | 92.86% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.12% | 92.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.03% | 95.71% |
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 | 71734693 |
| LOTUS | LTS0255366 |
| wikiData | Q75059528 |