Xeromphalinone B
| Internal ID | 99e26a76-03f5-4c6b-b05d-2f466ba2c647 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,3R,7R,8S,11S)-5,5-dimethyl-9-methylidene-10-oxo-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-8-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18O3/c1-8-11(17)12-15(18-12)5-9-4-13(2,3)6-10(9)14(8,15)7-16/h7,9-10,12H,1,4-6H2,2-3H3/t9-,10-,12-,14+,15-/m1/s1 |
| InChI Key | MFGSTGRFOHGVEG-DTFMEENKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18O3 |
| Molecular Weight | 246.30 g/mol |
| Exact Mass | 246.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 46.70 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| MFGSTGRFOHGVEG-DTFMEENKSA- |
| InChI=1/C15H18O3/c1-8-11(17)12-15(18-12)5-9-4-13(2,3)6-10(9)14(8,15)7-16/h7,9-10,12H,1,4-6H2,2-3H3/t9-,10-,12-,14+,15-/m1/s1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | + | 0.6808 | 68.08% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6770 | 67.70% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9071 | 90.71% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9561 | 95.61% |
| P-glycoprotein inhibitior | - | 0.9156 | 91.56% |
| P-glycoprotein substrate | - | 0.8415 | 84.15% |
| CYP3A4 substrate | + | 0.5594 | 55.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8333 | 83.33% |
| CYP3A4 inhibition | - | 0.7499 | 74.99% |
| CYP2C9 inhibition | - | 0.7976 | 79.76% |
| CYP2C19 inhibition | - | 0.7131 | 71.31% |
| CYP2D6 inhibition | - | 0.9288 | 92.88% |
| CYP1A2 inhibition | - | 0.6439 | 64.39% |
| CYP2C8 inhibition | - | 0.7733 | 77.33% |
| CYP inhibitory promiscuity | - | 0.8518 | 85.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5818 | 58.18% |
| Eye corrosion | - | 0.9668 | 96.68% |
| Eye irritation | - | 0.8483 | 84.83% |
| Skin irritation | - | 0.6018 | 60.18% |
| Skin corrosion | - | 0.8942 | 89.42% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7357 | 73.57% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5109 | 51.09% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.8173 | 81.73% |
| Acute Oral Toxicity (c) | III | 0.4949 | 49.49% |
| Estrogen receptor binding | + | 0.9069 | 90.69% |
| Androgen receptor binding | + | 0.5591 | 55.91% |
| Thyroid receptor binding | + | 0.5396 | 53.96% |
| Glucocorticoid receptor binding | + | 0.5521 | 55.21% |
| Aromatase binding | - | 0.5529 | 55.29% |
| PPAR gamma | - | 0.5493 | 54.93% |
| Honey bee toxicity | - | 0.8375 | 83.75% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9757 | 97.57% |
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 | 91.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.01% | 93.40% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.00% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.30% | 94.73% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.06% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.91% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.64% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46217877 |
| LOTUS | LTS0199765 |
| wikiData | Q105162661 |