Isochromophilol A
| Internal ID | 42f51f2a-b967-4360-a90a-9864f28c9442 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (7R,8R,8aR)-7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O5/c1-12(8-13(2)6-7-20)4-5-15-9-14-10-17(21)19(3,23)18(22)16(14)11-24-15/h4-5,8-10,13,16,18,20,22-23H,6-7,11H2,1-3H3/b5-4+,12-8+/t13?,16-,18+,19-/m0/s1 |
| InChI Key | KVAHSFRJCBQVAW-WANGHWJNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O5 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.66 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| (7R,8R,8aR)-7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8,8a-dihydro-1H-isochromen-6-one |
| (7R,8R,8aR)-7,8-dihydroxy-3-((1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8,8a-dihydro-1H-isochromen-6-one |
| RefChem:149169 |
| CHEBI:207263 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9289 | 92.89% |
| Caco-2 | - | 0.5411 | 54.11% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7295 | 72.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8850 | 88.50% |
| OATP1B3 inhibitior | + | 0.9010 | 90.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7343 | 73.43% |
| BSEP inhibitior | + | 0.8149 | 81.49% |
| P-glycoprotein inhibitior | - | 0.8234 | 82.34% |
| P-glycoprotein substrate | - | 0.5796 | 57.96% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.8105 | 81.05% |
| CYP2C9 inhibition | - | 0.8845 | 88.45% |
| CYP2C19 inhibition | - | 0.8565 | 85.65% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.7606 | 76.06% |
| CYP2C8 inhibition | - | 0.8729 | 87.29% |
| CYP inhibitory promiscuity | - | 0.9484 | 94.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9784 | 97.84% |
| Skin irritation | - | 0.5846 | 58.46% |
| Skin corrosion | - | 0.9365 | 93.65% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8345 | 83.45% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5372 | 53.72% |
| skin sensitisation | - | 0.8600 | 86.00% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4562 | 45.62% |
| Acute Oral Toxicity (c) | III | 0.6969 | 69.69% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | + | 0.5259 | 52.59% |
| Thyroid receptor binding | + | 0.6497 | 64.97% |
| Glucocorticoid receptor binding | + | 0.7983 | 79.83% |
| Aromatase binding | + | 0.5807 | 58.07% |
| PPAR gamma | + | 0.6678 | 66.78% |
| Honey bee toxicity | - | 0.7608 | 76.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.6481 | 64.81% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.78% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.48% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.00% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.91% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.23% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.76% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.58% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.07% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.53% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.89% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.45% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.35% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.33% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
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 | 146682812 |
| LOTUS | LTS0041275 |
| wikiData | Q105146431 |