Fendlerin B
| Internal ID | 15d1c6ce-41ac-4b83-a03a-479902cc84f9 |
| 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-(dimethoxymethyl)-3,7-dimethoxy-6-methyl-3H-2-benzofuran-1-one |
| SMILES (Canonical) | CC1=C(C2=C(C(OC2=O)OC)C(=C1OCC3C4(CCCC(C4CCC3(C)O)(C)C)C)C(OC)OC)OC |
| SMILES (Isomeric) | CC1=C(C2=C([C@H](OC2=O)OC)C(=C1OC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(C)O)(C)C)C)C(OC)OC)OC |
| InChI | InChI=1S/C29H44O8/c1-16-22(32-6)20-19(26(35-9)37-24(20)30)21(25(33-7)34-8)23(16)36-15-18-28(4)13-10-12-27(2,3)17(28)11-14-29(18,5)31/h17-18,25-26,31H,10-15H2,1-9H3/t17-,18+,26-,28-,29+/m0/s1 |
| InChI Key | FFMYTMXOELNYRK-WVLUJZRMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O8 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 92.70 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.6009 | 60.09% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8413 | 84.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8275 | 82.75% |
| OATP1B3 inhibitior | + | 0.8784 | 87.84% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | + | 0.6731 | 67.31% |
| P-glycoprotein substrate | - | 0.6696 | 66.96% |
| CYP3A4 substrate | + | 0.6968 | 69.68% |
| CYP2C9 substrate | - | 0.5778 | 57.78% |
| CYP2D6 substrate | - | 0.8550 | 85.50% |
| CYP3A4 inhibition | + | 0.5783 | 57.83% |
| CYP2C9 inhibition | + | 0.6503 | 65.03% |
| CYP2C19 inhibition | - | 0.5419 | 54.19% |
| CYP2D6 inhibition | - | 0.9374 | 93.74% |
| CYP1A2 inhibition | + | 0.5735 | 57.35% |
| CYP2C8 inhibition | + | 0.5540 | 55.40% |
| CYP inhibitory promiscuity | - | 0.7789 | 77.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6272 | 62.72% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.8207 | 82.07% |
| Skin irritation | - | 0.7778 | 77.78% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | + | 0.5546 | 55.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6468 | 64.68% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6601 | 66.01% |
| skin sensitisation | - | 0.9012 | 90.12% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7494 | 74.94% |
| Acute Oral Toxicity (c) | III | 0.3002 | 30.02% |
| Estrogen receptor binding | + | 0.7478 | 74.78% |
| Androgen receptor binding | + | 0.6763 | 67.63% |
| Thyroid receptor binding | + | 0.6230 | 62.30% |
| Glucocorticoid receptor binding | + | 0.7530 | 75.30% |
| Aromatase binding | + | 0.7221 | 72.21% |
| PPAR gamma | + | 0.7742 | 77.42% |
| Honey bee toxicity | - | 0.7885 | 78.85% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.74% | 96.38% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.29% | 93.99% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 96.04% | 92.98% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.20% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.07% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.32% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.91% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.89% | 99.23% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.41% | 99.18% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.93% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.33% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.19% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.58% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.53% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.46% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.13% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.43% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.08% | 82.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.13% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.63% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.89% | 96.47% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 80.72% | 92.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683474 |
| LOTUS | LTS0006843 |
| wikiData | Q104994578 |