Elansolid B1
| Internal ID | f46afc10-68b2-450d-a4bf-e12cea0741c5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 7,9-dihydroxy-15-[1-hydroxy-4-[hydroxy-(4-hydroxyphenyl)methyl]-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl]-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H50O7/c1-23(14-20-32(41)42)13-19-31(40)25(3)30(39)12-10-8-7-9-11-28-24(2)21-29-34(36(4,5)22-37(29,6)44)33(28)35(43)26-15-17-27(38)18-16-26/h7-18,20-21,25,28-31,33-35,38-40,43-44H,19,22H2,1-6H3,(H,41,42) |
| InChI Key | FSKQADSFEYMILN-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C37H50O7 |
| Molecular Weight | 606.80 g/mol |
| Exact Mass | 606.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 12 |
| 7,9-dihydroxy-15-(1-hydroxy-4-(hydroxy-(4-hydroxyphenyl)methyl)-1,3,3,6-tetramethyl-3a,4,5,7a-tetrahydro-2H-inden-5-yl)-4,8-dimethylpentadeca-2,4,10,12,14-pentaenoic acid |
| Elansolid B1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.8419 | 84.19% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6118 | 61.18% |
| OATP2B1 inhibitior | - | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.8213 | 82.13% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8442 | 84.42% |
| P-glycoprotein inhibitior | + | 0.6924 | 69.24% |
| P-glycoprotein substrate | + | 0.6925 | 69.25% |
| CYP3A4 substrate | + | 0.6909 | 69.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.7634 | 76.34% |
| CYP2C9 inhibition | - | 0.7409 | 74.09% |
| CYP2C19 inhibition | - | 0.6451 | 64.51% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.7183 | 71.83% |
| CYP2C8 inhibition | + | 0.6766 | 67.66% |
| CYP inhibitory promiscuity | + | 0.5833 | 58.33% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9323 | 93.23% |
| Carcinogenicity (trinary) | Non-required | 0.5449 | 54.49% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9153 | 91.53% |
| Skin irritation | - | 0.5386 | 53.86% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.5170 | 51.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7807 | 78.07% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | - | 0.5680 | 56.80% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6510 | 65.10% |
| Acute Oral Toxicity (c) | I | 0.5511 | 55.11% |
| Estrogen receptor binding | + | 0.7384 | 73.84% |
| Androgen receptor binding | + | 0.6881 | 68.81% |
| Thyroid receptor binding | + | 0.6370 | 63.70% |
| Glucocorticoid receptor binding | + | 0.7162 | 71.62% |
| Aromatase binding | - | 0.4852 | 48.52% |
| PPAR gamma | + | 0.6487 | 64.87% |
| Honey bee toxicity | - | 0.7375 | 73.75% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.22% | 85.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 91.48% | 89.44% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.46% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.38% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.54% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.32% | 94.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.71% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.56% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.38% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.94% | 89.67% |
| CHEMBL268 | P43235 | Cathepsin K | 84.23% | 96.85% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.13% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.46% | 89.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.04% | 90.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.32% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.25% | 85.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.06% | 94.08% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74946807 |
| LOTUS | LTS0167038 |
| wikiData | Q105000704 |