5,8-Dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydro-1H-isochromen-1-one
| Internal ID | b8e223da-6b54-46b0-86f2-9d243889c25d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 5,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydroisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h5-7,11-12H,2-4H2,1H3 |
| InChI Key | JWWNTVZAXCYTJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14O4 |
| Molecular Weight | 198.22 g/mol |
| Exact Mass | 198.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 1212375-18-2 |
| 5,8-dihydroxy-3-methyl-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-1-one |
| DB-349765 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.7034 | 70.34% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6842 | 68.42% |
| OATP2B1 inhibitior | - | 0.8431 | 84.31% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein inhibitior | - | 0.9609 | 96.09% |
| P-glycoprotein substrate | - | 0.8981 | 89.81% |
| CYP3A4 substrate | - | 0.5225 | 52.25% |
| CYP2C9 substrate | - | 0.6019 | 60.19% |
| CYP2D6 substrate | - | 0.8813 | 88.13% |
| CYP3A4 inhibition | - | 0.6436 | 64.36% |
| CYP2C9 inhibition | - | 0.9402 | 94.02% |
| CYP2C19 inhibition | - | 0.8295 | 82.95% |
| CYP2D6 inhibition | - | 0.8648 | 86.48% |
| CYP1A2 inhibition | - | 0.6426 | 64.26% |
| CYP2C8 inhibition | - | 0.9381 | 93.81% |
| CYP inhibitory promiscuity | - | 0.9358 | 93.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5622 | 56.22% |
| Eye corrosion | - | 0.9668 | 96.68% |
| Eye irritation | - | 0.6716 | 67.16% |
| Skin irritation | - | 0.6409 | 64.09% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.6170 | 61.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6528 | 65.28% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7825 | 78.25% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5689 | 56.89% |
| Acute Oral Toxicity (c) | III | 0.4394 | 43.94% |
| Estrogen receptor binding | - | 0.8180 | 81.80% |
| Androgen receptor binding | - | 0.6113 | 61.13% |
| Thyroid receptor binding | - | 0.6282 | 62.82% |
| Glucocorticoid receptor binding | - | 0.5401 | 54.01% |
| Aromatase binding | - | 0.8984 | 89.84% |
| PPAR gamma | - | 0.7145 | 71.45% |
| Honey bee toxicity | - | 0.9542 | 95.42% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9051 | 90.51% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.85% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.43% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.18% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.19% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.02% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.63% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.56% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.64% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.60% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56684112 |
| LOTUS | LTS0193913 |
| wikiData | Q105136422 |