(R)-3,4-Dihydro-4,6,8-trihydroxy-4,5-dimethyl-3-methyleneisochromen-1-one
| Internal ID | cc2033b5-ecd9-4356-9792-2d30f935c1bb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (4R)-4,6,8-trihydroxy-4,5-dimethyl-3-methylideneisochromen-1-one |
| SMILES (Canonical) | CC1=C2C(=C(C=C1O)O)C(=O)OC(=C)C2(C)O |
| SMILES (Isomeric) | CC1=C2C(=C(C=C1O)O)C(=O)OC(=C)[C@]2(C)O |
| InChI | InChI=1S/C12H12O5/c1-5-7(13)4-8(14)9-10(5)12(3,16)6(2)17-11(9)15/h4,13-14,16H,2H2,1,3H3/t12-/m0/s1 |
| InChI Key | RFLUVNUXLRYNNJ-LBPRGKRZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H12O5 |
| Molecular Weight | 236.22 g/mol |
| Exact Mass | 236.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| RefChem:70250 |
| GlyTouCan:G34005DO |
| G34005DO |
| (4R)-4,6,8-trihydroxy-4,5-dimethyl-3-methylideneisochromen-1-one |
| CHEMBL1765432 |
| CHEBI:67765 |
| Q27136243 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9528 | 95.28% |
| Caco-2 | - | 0.6946 | 69.46% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5827 | 58.27% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8474 | 84.74% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9710 | 97.10% |
| P-glycoprotein inhibitior | - | 0.9005 | 90.05% |
| P-glycoprotein substrate | - | 0.9494 | 94.94% |
| CYP3A4 substrate | - | 0.5233 | 52.33% |
| CYP2C9 substrate | - | 0.5796 | 57.96% |
| CYP2D6 substrate | - | 0.8661 | 86.61% |
| CYP3A4 inhibition | + | 0.5200 | 52.00% |
| CYP2C9 inhibition | - | 0.6867 | 68.67% |
| CYP2C19 inhibition | - | 0.6679 | 66.79% |
| CYP2D6 inhibition | - | 0.9029 | 90.29% |
| CYP1A2 inhibition | - | 0.6109 | 61.09% |
| CYP2C8 inhibition | - | 0.8916 | 89.16% |
| CYP inhibitory promiscuity | + | 0.5401 | 54.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9918 | 99.18% |
| Carcinogenicity (trinary) | Non-required | 0.5690 | 56.90% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | + | 0.7029 | 70.29% |
| Skin irritation | - | 0.5178 | 51.78% |
| Skin corrosion | - | 0.8735 | 87.35% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8451 | 84.51% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6658 | 66.58% |
| skin sensitisation | - | 0.5926 | 59.26% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5286 | 52.86% |
| Acute Oral Toxicity (c) | III | 0.5167 | 51.67% |
| Estrogen receptor binding | - | 0.4844 | 48.44% |
| Androgen receptor binding | + | 0.5547 | 55.47% |
| Thyroid receptor binding | - | 0.6366 | 63.66% |
| Glucocorticoid receptor binding | - | 0.7177 | 71.77% |
| Aromatase binding | + | 0.5204 | 52.04% |
| PPAR gamma | - | 0.5604 | 56.04% |
| Honey bee toxicity | - | 0.9603 | 96.03% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 97.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.09% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.84% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.09% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.31% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.10% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.07% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.68% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.23% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52937581 |
| LOTUS | LTS0205302 |
| wikiData | Q27136243 |