Fendlerol A
| Internal ID | 7e1bf573-e3a1-4cf7-9a10-a3d3458556ba |
| 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]-4-(hydroxymethyl)-3,7-dimethoxy-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C(C(=C2C(OC(=O)C2=C1OC)OC)CO)OCC3C4(CCCC(C4CCC3(C)O)(C)C)C |
| SMILES (Isomeric) | CC1=C(C(=C2[C@H](OC(=O)C2=C1OC)OC)CO)OC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(C)O)(C)C)C |
| InChI | InChI=1S/C27H40O7/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/h17-18,24,28,30H,8-14H2,1-7H3/t17-,18+,24-,26-,27+/m0/s1 |
| InChI Key | BTLCBTSWQKNQJY-KVSQTDFZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O7 |
| Molecular Weight | 476.60 g/mol |
| Exact Mass | 476.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 94.40 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9858 | 98.58% |
| Caco-2 | - | 0.5793 | 57.93% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8189 | 81.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8132 | 81.32% |
| OATP1B3 inhibitior | + | 0.8856 | 88.56% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9229 | 92.29% |
| P-glycoprotein inhibitior | + | 0.5980 | 59.80% |
| P-glycoprotein substrate | - | 0.6305 | 63.05% |
| CYP3A4 substrate | + | 0.6950 | 69.50% |
| CYP2C9 substrate | - | 0.5760 | 57.60% |
| CYP2D6 substrate | - | 0.8477 | 84.77% |
| CYP3A4 inhibition | + | 0.5840 | 58.40% |
| CYP2C9 inhibition | - | 0.6619 | 66.19% |
| CYP2C19 inhibition | - | 0.6825 | 68.25% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.5628 | 56.28% |
| CYP2C8 inhibition | + | 0.5531 | 55.31% |
| CYP inhibitory promiscuity | - | 0.7897 | 78.97% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6012 | 60.12% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8220 | 82.20% |
| Skin irritation | - | 0.7916 | 79.16% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | + | 0.5946 | 59.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5597 | 55.97% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6651 | 66.51% |
| skin sensitisation | - | 0.9081 | 90.81% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8678 | 86.78% |
| Acute Oral Toxicity (c) | III | 0.3437 | 34.37% |
| Estrogen receptor binding | + | 0.7888 | 78.88% |
| Androgen receptor binding | + | 0.6245 | 62.45% |
| Thyroid receptor binding | + | 0.6074 | 60.74% |
| Glucocorticoid receptor binding | + | 0.8087 | 80.87% |
| Aromatase binding | + | 0.8000 | 80.00% |
| PPAR gamma | + | 0.7541 | 75.41% |
| Honey bee toxicity | - | 0.8177 | 81.77% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9795 | 97.95% |
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 |
|---|---|---|---|---|
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.77% | 93.99% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.79% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.78% | 96.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 95.27% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.89% | 95.56% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 91.37% | 92.98% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.06% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.29% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.74% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.05% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 87.43% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.36% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.18% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.02% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.92% | 82.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.96% | 82.69% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.07% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.05% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.04% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.00% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.44% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.18% | 86.92% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.32% | 97.14% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.78% | 95.92% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.70% | 93.00% |
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 | 146683477 |
| LOTUS | LTS0106185 |
| wikiData | Q104945696 |