Fendlerinine B
| Internal ID | ad23e9c8-d279-4085-a037-0b29525efed3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | 7-[[(1S,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-2-(carboxymethyl)-5-methoxy-6-methyl-1-oxo-3H-isoindole-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H39NO8/c1-15-22(36-6)21(25(33)34)16-12-29(13-19(30)31)24(32)20(16)23(15)37-14-18-27(4)10-7-9-26(2,3)17(27)8-11-28(18,5)35/h17-18,35H,7-14H2,1-6H3,(H,30,31)(H,33,34)/t17-,18+,27-,28+/m0/s1 |
| InChI Key | PXDWLLNSVIWIRA-UZLXAVLXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H39NO8 |
| Molecular Weight | 517.60 g/mol |
| Exact Mass | 517.26756720 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9131 | 91.31% |
| Caco-2 | - | 0.6568 | 65.68% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7444 | 74.44% |
| OATP2B1 inhibitior | - | 0.7119 | 71.19% |
| OATP1B1 inhibitior | + | 0.8203 | 82.03% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9501 | 95.01% |
| P-glycoprotein inhibitior | - | 0.4462 | 44.62% |
| P-glycoprotein substrate | - | 0.6419 | 64.19% |
| CYP3A4 substrate | + | 0.6863 | 68.63% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8787 | 87.87% |
| CYP3A4 inhibition | + | 0.5837 | 58.37% |
| CYP2C9 inhibition | - | 0.7304 | 73.04% |
| CYP2C19 inhibition | - | 0.6569 | 65.69% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.9029 | 90.29% |
| CYP2C8 inhibition | + | 0.6134 | 61.34% |
| CYP inhibitory promiscuity | - | 0.7552 | 75.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5572 | 55.72% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8901 | 89.01% |
| Skin irritation | - | 0.8079 | 80.79% |
| Skin corrosion | - | 0.9415 | 94.15% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7305 | 73.05% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.5726 | 57.26% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7825 | 78.25% |
| Acute Oral Toxicity (c) | III | 0.6089 | 60.89% |
| Estrogen receptor binding | + | 0.7838 | 78.38% |
| Androgen receptor binding | + | 0.5939 | 59.39% |
| Thyroid receptor binding | - | 0.4950 | 49.50% |
| Glucocorticoid receptor binding | + | 0.8055 | 80.55% |
| Aromatase binding | + | 0.7827 | 78.27% |
| PPAR gamma | + | 0.7195 | 71.95% |
| Honey bee toxicity | - | 0.8299 | 82.99% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9477 | 94.77% |
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 | 97.83% | 97.25% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 95.95% | 92.98% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.17% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.76% | 95.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.35% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.20% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.20% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.84% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.77% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.72% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.93% | 96.43% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.89% | 94.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.48% | 97.09% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 85.41% | 95.69% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.07% | 94.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.90% | 85.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.63% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.05% | 96.47% |
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 | 139590816 |
| LOTUS | LTS0194974 |
| wikiData | Q105216122 |