Dysidphenol A
| Internal ID | 483f88aa-461e-474a-976b-207f1ad658fa |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | methyl (4aR,7S,8R,8aR)-7'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate |
| SMILES (Canonical) | CC1CCC2C(CCCC2(C13CC4=C(O3)C(=CC(=C4)C(=O)OC)O)C)(C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@H]2[C@]([C@@]13CC4=C(O3)C(=CC(=C4)C(=O)OC)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C23H32O4/c1-14-7-8-18-21(2,3)9-6-10-22(18,4)23(14)13-16-11-15(20(25)26-5)12-17(24)19(16)27-23/h11-12,14,18,24H,6-10,13H2,1-5H3/t14-,18+,22+,23+/m0/s1 |
| InChI Key | DEEMHJXPOBTJEP-LAHPKLRZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| Methyl (2R,2's,4'ar,8'ar)-7-hydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro(1-benzofuran-2,1'-naphthalene)-5-carboxylic acid |
| Methyl (2R,2's,4'ar,8'ar)-7-hydroxy-2',5',5',8'a-tetramethyl-3',4',4'a,5',6',7',8',8'a-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalene]-5-carboxylic acid |
| methyl (4aR,7S,8R,8aR)-7'-hydroxy-4,4,7,8a-tetramethylspiro(2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran)-5'-carboxylate |
| methyl (4aR,7S,8R,8aR)-7'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate |
| RefChem:136079 |
| CHEBI:216930 |
| methyl (4aR,7S,8R,8aR)-7'-hydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzouran]-5'-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9869 | 98.69% |
| Caco-2 | + | 0.7567 | 75.67% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7859 | 78.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8164 | 81.64% |
| OATP1B3 inhibitior | + | 0.8883 | 88.83% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7709 | 77.09% |
| P-glycoprotein inhibitior | - | 0.4782 | 47.82% |
| P-glycoprotein substrate | - | 0.6986 | 69.86% |
| CYP3A4 substrate | + | 0.6755 | 67.55% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.7634 | 76.34% |
| CYP3A4 inhibition | - | 0.5916 | 59.16% |
| CYP2C9 inhibition | - | 0.6276 | 62.76% |
| CYP2C19 inhibition | - | 0.5133 | 51.33% |
| CYP2D6 inhibition | - | 0.8647 | 86.47% |
| CYP1A2 inhibition | + | 0.5401 | 54.01% |
| CYP2C8 inhibition | + | 0.6898 | 68.98% |
| CYP inhibitory promiscuity | - | 0.8400 | 84.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5740 | 57.40% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.8347 | 83.47% |
| Skin irritation | - | 0.7265 | 72.65% |
| Skin corrosion | - | 0.9467 | 94.67% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8143 | 81.43% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8932 | 89.32% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.7725 | 77.25% |
| Acute Oral Toxicity (c) | III | 0.5725 | 57.25% |
| Estrogen receptor binding | + | 0.8322 | 83.22% |
| Androgen receptor binding | + | 0.6239 | 62.39% |
| Thyroid receptor binding | + | 0.7188 | 71.88% |
| Glucocorticoid receptor binding | + | 0.7033 | 70.33% |
| Aromatase binding | + | 0.7677 | 76.77% |
| PPAR gamma | + | 0.5843 | 58.43% |
| Honey bee toxicity | - | 0.8415 | 84.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.96% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.40% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.26% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.15% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.95% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.86% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.55% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.90% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.30% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.96% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.72% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.73% | 97.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.63% | 95.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.15% | 93.03% |
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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| PubChem | 132578681 |
| LOTUS | LTS0017579 |
| wikiData | Q77564821 |