8a-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-one
| Internal ID | 48dba006-064b-455a-9af3-0a23bdb5a09d |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | 8a-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydro-1H-isochromen-6-one |
| SMILES (Canonical) | CC1CC2=C(C(=O)C=C(C2(CO1)O)OC)C |
| SMILES (Isomeric) | CC1CC2=C(C(=O)C=C(C2(CO1)O)OC)C |
| InChI | InChI=1S/C12H16O4/c1-7-4-9-8(2)10(13)5-11(15-3)12(9,14)6-16-7/h5,7,14H,4,6H2,1-3H3 |
| InChI Key | RZTNCKRWHWUGFG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.8443 | 84.43% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7188 | 71.88% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9298 | 92.98% |
| OATP1B3 inhibitior | + | 0.9706 | 97.06% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9314 | 93.14% |
| BSEP inhibitior | - | 0.9310 | 93.10% |
| P-glycoprotein inhibitior | - | 0.9520 | 95.20% |
| P-glycoprotein substrate | - | 0.8372 | 83.72% |
| CYP3A4 substrate | + | 0.5694 | 56.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.6566 | 65.66% |
| CYP2C9 inhibition | - | 0.9031 | 90.31% |
| CYP2C19 inhibition | - | 0.8408 | 84.08% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.6949 | 69.49% |
| CYP2C8 inhibition | - | 0.9409 | 94.09% |
| CYP inhibitory promiscuity | - | 0.9349 | 93.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6290 | 62.90% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.6104 | 61.04% |
| Skin irritation | - | 0.6492 | 64.92% |
| Skin corrosion | - | 0.9515 | 95.15% |
| Ames mutagenesis | - | 0.6408 | 64.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6435 | 64.35% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5819 | 58.19% |
| skin sensitisation | - | 0.8126 | 81.26% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5925 | 59.25% |
| Acute Oral Toxicity (c) | III | 0.5098 | 50.98% |
| Estrogen receptor binding | - | 0.5367 | 53.67% |
| Androgen receptor binding | + | 0.5611 | 56.11% |
| Thyroid receptor binding | - | 0.6379 | 63.79% |
| Glucocorticoid receptor binding | - | 0.7183 | 71.83% |
| Aromatase binding | - | 0.9008 | 90.08% |
| PPAR gamma | - | 0.5914 | 59.14% |
| Honey bee toxicity | - | 0.8479 | 84.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8624 | 86.24% |
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 | 94.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.20% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.41% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.91% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.57% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.49% | 94.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.25% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.22% | 92.94% |
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 | 163036949 |
| LOTUS | LTS0250900 |
| wikiData | Q104197096 |