Sclerophytin F Methyl Ether
| Internal ID | 91f99008-9b1e-451f-a78e-67e60504e503 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | (1R,2R,6R,7R,8R,9R,12S,13S)-12-methoxy-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadecane-9,13-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H36O4/c1-12(2)14-8-7-13(3)17-15-11-21(5,23)16(24-6)9-10-20(4,22)19(25-15)18(14)17/h12,14-19,22-23H,3,7-11H2,1-2,4-6H3/t14-,15-,16+,17-,18-,19-,20-,21+/m1/s1 |
| InChI Key | OEUGMHUKLQIMAL-FQOJGSFKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H36O4 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL1096778 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.5113 | 51.13% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5772 | 57.72% |
| OATP2B1 inhibitior | - | 0.8599 | 85.99% |
| OATP1B1 inhibitior | + | 0.8823 | 88.23% |
| OATP1B3 inhibitior | + | 0.8973 | 89.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.8785 | 87.85% |
| P-glycoprotein inhibitior | - | 0.7576 | 75.76% |
| P-glycoprotein substrate | - | 0.7231 | 72.31% |
| CYP3A4 substrate | + | 0.6397 | 63.97% |
| CYP2C9 substrate | - | 0.7552 | 75.52% |
| CYP2D6 substrate | - | 0.7301 | 73.01% |
| CYP3A4 inhibition | - | 0.6583 | 65.83% |
| CYP2C9 inhibition | - | 0.6758 | 67.58% |
| CYP2C19 inhibition | - | 0.6372 | 63.72% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.5132 | 51.32% |
| CYP2C8 inhibition | - | 0.7072 | 70.72% |
| CYP inhibitory promiscuity | - | 0.8292 | 82.92% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5860 | 58.60% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.8943 | 89.43% |
| Skin irritation | - | 0.5543 | 55.43% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6653 | 66.53% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5632 | 56.32% |
| skin sensitisation | - | 0.7680 | 76.80% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6928 | 69.28% |
| Acute Oral Toxicity (c) | I | 0.3644 | 36.44% |
| Estrogen receptor binding | + | 0.7620 | 76.20% |
| Androgen receptor binding | + | 0.5977 | 59.77% |
| Thyroid receptor binding | + | 0.7231 | 72.31% |
| Glucocorticoid receptor binding | + | 0.7849 | 78.49% |
| Aromatase binding | + | 0.6083 | 60.83% |
| PPAR gamma | + | 0.6297 | 62.97% |
| Honey bee toxicity | - | 0.8386 | 83.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9609 | 96.09% |
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 | 95.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.47% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.20% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.39% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.97% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.59% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.98% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.16% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.53% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.12% | 98.03% |
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 | 46888486 |
| LOTUS | LTS0172573 |
| wikiData | Q105190550 |