Flammulinolide D
| Internal ID | 4992bc32-0427-4d46-a9ba-bb1c4839c999 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (4R,5aR,8R,8aS)-8-hydroxy-4,7,7-trimethyl-4,5,5a,6,8,8a-hexahydro-3H-cyclopenta[g][2]benzofuran-1-one |
| SMILES (Canonical) | CC1CC2CC(C(C2C3=C1COC3=O)O)(C)C |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2CC([C@@H]([C@@H]2C3=C1COC3=O)O)(C)C |
| InChI | InChI=1S/C14H20O3/c1-7-4-8-5-14(2,3)12(15)10(8)11-9(7)6-17-13(11)16/h7-8,10,12,15H,4-6H2,1-3H3/t7-,8-,10+,12-/m1/s1 |
| InChI Key | DGJHSSXQNSMZQN-CUKVJPMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H20O3 |
| Molecular Weight | 236.31 g/mol |
| Exact Mass | 236.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (4R,5aR,8R,8aS)-8-hydroxy-4,7,7-trimethyl-4,5,5a,6,8,8a-hexahydro-3H-cyclopenta(g)(2)benzofuran-1-one |
| (4R,5aR,8R,8aS)-8-hydroxy-4,7,7-trimethyl-4,5,5a,6,8,8a-hexahydro-3H-cyclopenta[g][2]benzofuran-1-one |
| RefChem:140568 |
| CHEBI:208423 |
| (4R,5aR,8R,8aS)-8-hydroxy-4,7,7-trimethyl-4,5,5a,6,8,8a-hexahydro-3H-cyclopenta[g][2]benzouran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7273 | 72.73% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7843 | 78.43% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9454 | 94.54% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7269 | 72.69% |
| P-glycoprotein inhibitior | - | 0.8815 | 88.15% |
| P-glycoprotein substrate | - | 0.7870 | 78.70% |
| CYP3A4 substrate | + | 0.5635 | 56.35% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.6668 | 66.68% |
| CYP2C9 inhibition | - | 0.7228 | 72.28% |
| CYP2C19 inhibition | - | 0.7879 | 78.79% |
| CYP2D6 inhibition | - | 0.9222 | 92.22% |
| CYP1A2 inhibition | + | 0.5200 | 52.00% |
| CYP2C8 inhibition | - | 0.9467 | 94.67% |
| CYP inhibitory promiscuity | - | 0.6728 | 67.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5232 | 52.32% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | + | 0.6867 | 68.67% |
| Skin irritation | - | 0.5721 | 57.21% |
| Skin corrosion | - | 0.9187 | 91.87% |
| Ames mutagenesis | + | 0.5763 | 57.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7133 | 71.33% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6310 | 63.10% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7059 | 70.59% |
| Acute Oral Toxicity (c) | III | 0.6209 | 62.09% |
| Estrogen receptor binding | - | 0.6171 | 61.71% |
| Androgen receptor binding | + | 0.6154 | 61.54% |
| Thyroid receptor binding | - | 0.5463 | 54.63% |
| Glucocorticoid receptor binding | - | 0.6765 | 67.65% |
| Aromatase binding | - | 0.8584 | 85.84% |
| PPAR gamma | - | 0.6321 | 63.21% |
| Honey bee toxicity | - | 0.8632 | 86.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.89% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.90% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.21% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.33% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.64% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.18% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.30% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.56% | 86.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.88% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101569462 |
| LOTUS | LTS0047944 |
| wikiData | Q104978747 |