Fendleric acid A
| Internal ID | 1534767d-7a5a-47e4-b5b0-b3d0cea60855 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | (1R,3S)-7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1,3,5-trimethoxy-6-methyl-1,3-dihydro-2-benzofuran-4-carboxylic acid |
| SMILES (Canonical) | CC1=C(C2=C(C(OC2OC)OC)C(=C1OC)C(=O)O)OCC3C4(CCCC(C4CCC3(C)O)(C)C)C |
| SMILES (Isomeric) | CC1=C(C2=C([C@H](O[C@H]2OC)OC)C(=C1OC)C(=O)O)OC[C@@H]3[C@]4(CCCC([C@@H]4CC[C@@]3(C)O)(C)C)C |
| InChI | InChI=1S/C28H42O8/c1-15-21(32-6)19(23(29)30)18-20(25(34-8)36-24(18)33-7)22(15)35-14-17-27(4)12-9-11-26(2,3)16(27)10-13-28(17,5)31/h16-17,24-25,31H,9-14H2,1-8H3,(H,29,30)/t16-,17+,24-,25+,27-,28+/m0/s1 |
| InChI Key | XPNNJVKLBKAGMX-ODGCFDFGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O8 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| Fendlerate a |
| (1R,3S)-7-(((1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy)-1,3,5-trimethoxy-6-methyl-1,3-dihydro-2-benzofuran-4-carboxylic acid |
| (1R,3S)-7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1,3,5-trimethoxy-6-methyl-1,3-dihydro-2-benzofuran-4-carboxylic acid |
| RefChem:140126 |
| CHEBI:211502 |
| (1R,3S)-7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1,3,5-trimethoxy-6-methyl-1,3-dihydro-2-benzouran-4-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | - | 0.6292 | 62.92% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8583 | 85.83% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8030 | 80.30% |
| OATP1B3 inhibitior | + | 0.8716 | 87.16% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8292 | 82.92% |
| BSEP inhibitior | + | 0.9245 | 92.45% |
| P-glycoprotein inhibitior | + | 0.6308 | 63.08% |
| P-glycoprotein substrate | - | 0.7812 | 78.12% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | + | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8856 | 88.56% |
| CYP3A4 inhibition | + | 0.5924 | 59.24% |
| CYP2C9 inhibition | - | 0.5528 | 55.28% |
| CYP2C19 inhibition | - | 0.7132 | 71.32% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | + | 0.6329 | 63.29% |
| CYP2C8 inhibition | + | 0.6165 | 61.65% |
| CYP inhibitory promiscuity | - | 0.7530 | 75.30% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6205 | 62.05% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.8288 | 82.88% |
| Skin irritation | - | 0.7821 | 78.21% |
| Skin corrosion | - | 0.9628 | 96.28% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7519 | 75.19% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6577 | 65.77% |
| skin sensitisation | - | 0.9054 | 90.54% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7265 | 72.65% |
| Acute Oral Toxicity (c) | II | 0.3204 | 32.04% |
| Estrogen receptor binding | + | 0.7218 | 72.18% |
| Androgen receptor binding | + | 0.6854 | 68.54% |
| Thyroid receptor binding | + | 0.6148 | 61.48% |
| Glucocorticoid receptor binding | + | 0.7561 | 75.61% |
| Aromatase binding | + | 0.7482 | 74.82% |
| PPAR gamma | + | 0.7709 | 77.09% |
| Honey bee toxicity | - | 0.8643 | 86.43% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.90% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.51% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.67% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.15% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.35% | 94.45% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 88.16% | 92.98% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.06% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.81% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.55% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.70% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.97% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.41% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.62% | 92.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.14% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.88% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146683479 |
| LOTUS | LTS0069067 |
| wikiData | Q105338872 |