Fendleral A
| Internal ID | 2f1ac6fc-eaca-4f56-a82b-bb36972a5979 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans > Benzofuranones |
| IUPAC Name | (3S)-5-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-3,7-dimethoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carbaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38O7/c1-15-21(16(13-28)19-20(22(15)31-6)23(29)34-24(19)32-7)33-14-18-26(4)11-8-10-25(2,3)17(26)9-12-27(18,5)30/h13,17-18,24,30H,8-12,14H2,1-7H3/t17-,18+,24-,26-,27+/m0/s1 |
| InChI Key | WCEYFJYCSFTFGR-KVSQTDFZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38O7 |
| Molecular Weight | 474.60 g/mol |
| Exact Mass | 474.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.00 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.5692 | 56.92% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8656 | 86.56% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.7811 | 78.11% |
| OATP1B3 inhibitior | + | 0.8704 | 87.04% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7864 | 78.64% |
| BSEP inhibitior | + | 0.9764 | 97.64% |
| P-glycoprotein inhibitior | + | 0.6712 | 67.12% |
| P-glycoprotein substrate | - | 0.6793 | 67.93% |
| CYP3A4 substrate | + | 0.6919 | 69.19% |
| CYP2C9 substrate | - | 0.5760 | 57.60% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | + | 0.5687 | 56.87% |
| CYP2C9 inhibition | + | 0.5772 | 57.72% |
| CYP2C19 inhibition | - | 0.6766 | 67.66% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | + | 0.5243 | 52.43% |
| CYP2C8 inhibition | + | 0.6137 | 61.37% |
| CYP inhibitory promiscuity | - | 0.8387 | 83.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6348 | 63.48% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.8564 | 85.64% |
| Skin irritation | - | 0.7906 | 79.06% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4241 | 42.41% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5924 | 59.24% |
| skin sensitisation | - | 0.9126 | 91.26% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7097 | 70.97% |
| Acute Oral Toxicity (c) | II | 0.3693 | 36.93% |
| Estrogen receptor binding | + | 0.7625 | 76.25% |
| Androgen receptor binding | + | 0.6351 | 63.51% |
| Thyroid receptor binding | + | 0.6327 | 63.27% |
| Glucocorticoid receptor binding | + | 0.8038 | 80.38% |
| Aromatase binding | + | 0.7563 | 75.63% |
| PPAR gamma | + | 0.7085 | 70.85% |
| Honey bee toxicity | - | 0.7972 | 79.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 97.01% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.91% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.56% | 92.98% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.51% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.46% | 93.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.68% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.13% | 99.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.28% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.87% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.18% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.78% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.25% | 91.07% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.09% | 94.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.00% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.75% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.33% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.82% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.54% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.77% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.23% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.40% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.49% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.17% | 93.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.00% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.40% | 92.94% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.39% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683471 |
| LOTUS | LTS0068194 |
| wikiData | Q105301396 |