Fendlerin C
| Internal ID | 4255d929-4992-4614-acbf-ea7e6e54c6e8 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters |
| IUPAC Name | methyl 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-hydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylate |
| SMILES (Canonical) | CC1=C(C2=C(C(OC2=O)O)C(=C1OCC3C4(CCCC(C4CCC3(C)O)(C)C)C)C(=O)OC)OC |
| SMILES (Isomeric) | CC1=C(C2=C(C(OC2=O)O)C(=C1OC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(C)O)(C)C)C)C(=O)OC)OC |
| InChI | InChI=1S/C27H38O8/c1-14-20(32-6)18-17(23(29)35-24(18)30)19(22(28)33-7)21(14)34-13-16-26(4)11-8-10-25(2,3)15(26)9-12-27(16,5)31/h15-16,23,29,31H,8-13H2,1-7H3/t15-,16+,23?,26-,27+/m0/s1 |
| InChI Key | JTZRGALJGAWNLX-GRFPXVQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O8 |
| Molecular Weight | 490.60 g/mol |
| Exact Mass | 490.25666817 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.32 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | - | 0.6455 | 64.55% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8743 | 87.43% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.7697 | 76.97% |
| OATP1B3 inhibitior | + | 0.8729 | 87.29% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7907 | 79.07% |
| BSEP inhibitior | + | 0.9463 | 94.63% |
| P-glycoprotein inhibitior | + | 0.6140 | 61.40% |
| P-glycoprotein substrate | - | 0.6236 | 62.36% |
| CYP3A4 substrate | + | 0.7079 | 70.79% |
| CYP2C9 substrate | - | 0.5760 | 57.60% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | + | 0.5895 | 58.95% |
| CYP2C9 inhibition | - | 0.6138 | 61.38% |
| CYP2C19 inhibition | - | 0.8113 | 81.13% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | + | 0.5723 | 57.23% |
| CYP2C8 inhibition | + | 0.6478 | 64.78% |
| CYP inhibitory promiscuity | - | 0.8271 | 82.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6252 | 62.52% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.8280 | 82.80% |
| Skin irritation | - | 0.7976 | 79.76% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6971 | 69.71% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5940 | 59.40% |
| skin sensitisation | - | 0.9167 | 91.67% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8180 | 81.80% |
| Acute Oral Toxicity (c) | II | 0.3923 | 39.23% |
| Estrogen receptor binding | + | 0.7761 | 77.61% |
| Androgen receptor binding | + | 0.5865 | 58.65% |
| Thyroid receptor binding | + | 0.6426 | 64.26% |
| Glucocorticoid receptor binding | + | 0.8235 | 82.35% |
| Aromatase binding | + | 0.7869 | 78.69% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.8597 | 85.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9939 | 99.39% |
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 |
|---|---|---|---|---|
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 98.71% | 96.38% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.92% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.94% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.60% | 92.98% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.70% | 91.07% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.63% | 96.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.49% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.13% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.22% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.98% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.93% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.10% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.72% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.26% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 82.97% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.56% | 94.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.16% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.74% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.40% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683476 |
| LOTUS | LTS0038360 |
| wikiData | Q105135112 |