Xeromphalinone E
| Internal ID | 675fe04b-084b-4f31-bc40-0d954ead06e7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds |
| IUPAC Name | (1S,3R,7R,8S,9S,11S)-9-[2-[(3bR,6aR,7aR)-7a-hydroxy-5,5-dimethyl-2-oxo-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-3-yl]ethyl]-9-hydroxy-5,5-dimethyl-10-oxo-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H38O7/c1-24(2)7-14-9-26(34)13-19(30)16(20(26)17(14)11-24)5-6-27(35)21(31)22-28(36-22)10-15-8-25(3,4)12-18(15)29(27,28)23(32)33/h14-15,17-18,22,34-35H,5-13H2,1-4H3,(H,32,33)/t14-,15-,17-,18-,22-,26-,27-,28-,29+/m1/s1 |
| InChI Key | GWNLSSCKIADHTK-JFRXYSSDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H38O7 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| (1S,3R,7R,8S,9S,11S)-9-[2-[(3bR,6aR,7aR)-7a-hydroxy-5,5-dimethyl-2-oxo-1,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-3-yl]ethyl]-9-hydroxy-5,5-dimethyl-10-oxo-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-8-carboxylic acid |
| (1S,3R,7R,8S,9S,11S)-9-(2-((3bR,6aR,7aR)-7a-hydroxy-5,5-dimethyl-2-oxo-1,3b,4,6,6a,7-hexahydrocyclopenta(a)pentalen-3-yl)ethyl)-9-hydroxy-5,5-dimethyl-10-oxo-12-oxatetracyclo(6.4.0.01,11.03,7)dodecane-8-carboxylic acid |
| (1S,3R,7R,8S,9S,11S)-9-Hydroxy-9-(2-((1R,6R,8R)-6-hydroxy-10,10-dimethyl-4-oxotricyclo(6.3.0.0,)undec-2-en-3-yl)ethyl)-5,5-dimethyl-10-oxo-12-oxatetracyclo(6.4.0.0,.0,)dodecane-8-carboxylate |
| (1S,3R,7R,8S,9S,11S)-9-Hydroxy-9-{2-[(1R,6R,8R)-6-hydroxy-10,10-dimethyl-4-oxotricyclo[6.3.0.0,]undec-2-en-3-yl]ethyl}-5,5-dimethyl-10-oxo-12-oxatetracyclo[6.4.0.0,.0,]dodecane-8-carboxylate |
| RefChem:195293 |
| CHEBI:215335 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9098 | 90.98% |
| Caco-2 | - | 0.7275 | 72.75% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7470 | 74.70% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6022 | 60.22% |
| P-glycoprotein inhibitior | - | 0.4916 | 49.16% |
| P-glycoprotein substrate | - | 0.5819 | 58.19% |
| CYP3A4 substrate | + | 0.6514 | 65.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9010 | 90.10% |
| CYP3A4 inhibition | - | 0.6861 | 68.61% |
| CYP2C9 inhibition | - | 0.7685 | 76.85% |
| CYP2C19 inhibition | - | 0.8348 | 83.48% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | + | 0.5098 | 50.98% |
| CYP inhibitory promiscuity | - | 0.9296 | 92.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5983 | 59.83% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.8856 | 88.56% |
| Skin irritation | - | 0.5170 | 51.70% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7142 | 71.42% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8031 | 80.31% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.6658 | 66.58% |
| Acute Oral Toxicity (c) | III | 0.3958 | 39.58% |
| Estrogen receptor binding | + | 0.8029 | 80.29% |
| Androgen receptor binding | + | 0.7494 | 74.94% |
| Thyroid receptor binding | + | 0.5415 | 54.15% |
| Glucocorticoid receptor binding | + | 0.7657 | 76.57% |
| Aromatase binding | + | 0.7141 | 71.41% |
| PPAR gamma | + | 0.5397 | 53.97% |
| Honey bee toxicity | - | 0.7952 | 79.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9453 | 94.53% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.77% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.32% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.17% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.38% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.47% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.40% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.94% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.17% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.08% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.21% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.34% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46217880 |
| LOTUS | LTS0161453 |
| wikiData | Q77562655 |