6,8-Dihydroxy-3,4,7-trimethyl-3,4-dihydroisochromen-1-one
| Internal ID | 68da629d-0bb3-4d7a-a1eb-6b6399690bea |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 6,8-dihydroxy-3,4,7-trimethyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1C(OC(=O)C2=C(C(=C(C=C12)O)C)O)C |
| SMILES (Isomeric) | CC1C(OC(=O)C2=C(C(=C(C=C12)O)C)O)C |
| InChI | InChI=1S/C12H14O4/c1-5-7(3)16-12(15)10-8(5)4-9(13)6(2)11(10)14/h4-5,7,13-14H,1-3H3 |
| InChI Key | WWSWVMRYHCEPFK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H14O4 |
| Molecular Weight | 222.24 g/mol |
| Exact Mass | 222.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9365 | 93.65% |
| Caco-2 | + | 0.7092 | 70.92% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6596 | 65.96% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.7983 | 79.83% |
| OATP1B3 inhibitior | + | 0.8777 | 87.77% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9674 | 96.74% |
| P-glycoprotein inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein substrate | - | 0.9162 | 91.62% |
| CYP3A4 substrate | - | 0.5413 | 54.13% |
| CYP2C9 substrate | + | 0.6318 | 63.18% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.7017 | 70.17% |
| CYP2C9 inhibition | - | 0.8338 | 83.38% |
| CYP2C19 inhibition | - | 0.9204 | 92.04% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | + | 0.7625 | 76.25% |
| CYP2C8 inhibition | - | 0.8359 | 83.59% |
| CYP inhibitory promiscuity | - | 0.6217 | 62.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6217 | 62.17% |
| Eye corrosion | - | 0.9718 | 97.18% |
| Eye irritation | + | 0.7347 | 73.47% |
| Skin irritation | + | 0.4913 | 49.13% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6839 | 68.39% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.7214 | 72.14% |
| skin sensitisation | - | 0.8302 | 83.02% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7588 | 75.88% |
| Acute Oral Toxicity (c) | III | 0.5101 | 51.01% |
| Estrogen receptor binding | + | 0.5800 | 58.00% |
| Androgen receptor binding | + | 0.6299 | 62.99% |
| Thyroid receptor binding | + | 0.5605 | 56.05% |
| Glucocorticoid receptor binding | - | 0.6313 | 63.13% |
| Aromatase binding | - | 0.7313 | 73.13% |
| PPAR gamma | - | 0.7156 | 71.56% |
| Honey bee toxicity | - | 0.9391 | 93.91% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9114 | 91.14% |
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 | 97.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.97% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.73% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.85% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.54% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.75% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.25% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75059807 |
| LOTUS | LTS0021175 |
| wikiData | Q105314273 |