4,5,8-Trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
| Internal ID | 19d236c9-98ab-4069-9e70-f8f29d925ca3 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | 4,5,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1C(C2=C(C=CC(=C2C(=O)O1)O)O)O |
| SMILES (Isomeric) | CC1C(C2=C(C=CC(=C2C(=O)O1)O)O)O |
| InChI | InChI=1S/C10H10O5/c1-4-9(13)7-5(11)2-3-6(12)8(7)10(14)15-4/h2-4,9,11-13H,1H3 |
| InChI Key | UKOUEEGEHXWHHO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H10O5 |
| Molecular Weight | 210.18 g/mol |
| Exact Mass | 210.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9196 | 91.96% |
| Caco-2 | - | 0.8809 | 88.09% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6002 | 60.02% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.8800 | 88.00% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | - | 0.9425 | 94.25% |
| P-glycoprotein substrate | - | 0.9664 | 96.64% |
| CYP3A4 substrate | - | 0.6221 | 62.21% |
| CYP2C9 substrate | - | 0.5773 | 57.73% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | - | 0.6850 | 68.50% |
| CYP2C9 inhibition | - | 0.7824 | 78.24% |
| CYP2C19 inhibition | - | 0.9103 | 91.03% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | + | 0.7427 | 74.27% |
| CYP2C8 inhibition | - | 0.9653 | 96.53% |
| CYP inhibitory promiscuity | - | 0.6182 | 61.82% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6738 | 67.38% |
| Eye corrosion | - | 0.9646 | 96.46% |
| Eye irritation | + | 0.6152 | 61.52% |
| Skin irritation | + | 0.6516 | 65.16% |
| Skin corrosion | - | 0.9004 | 90.04% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7982 | 79.82% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6649 | 66.49% |
| skin sensitisation | - | 0.7209 | 72.09% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4917 | 49.17% |
| Acute Oral Toxicity (c) | III | 0.6273 | 62.73% |
| Estrogen receptor binding | - | 0.5963 | 59.63% |
| Androgen receptor binding | - | 0.5247 | 52.47% |
| Thyroid receptor binding | - | 0.6517 | 65.17% |
| Glucocorticoid receptor binding | - | 0.5517 | 55.17% |
| Aromatase binding | - | 0.8711 | 87.11% |
| PPAR gamma | - | 0.6224 | 62.24% |
| Honey bee toxicity | - | 0.9570 | 95.70% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8446 | 84.46% |
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 | 95.35% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.84% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.19% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.94% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.73% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.45% | 99.15% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.49% | 93.65% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.28% | 83.82% |
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 | 74193127 |
| LOTUS | LTS0254609 |
| wikiData | Q104198314 |