(3R)-3-Methyl-5,8-dihydroxy-3,4-dihydro-1H-2-benzopyran-1-one
| Internal ID | 925c8f3a-a67a-419f-a3ef-0d8989480772 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-5,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC1CC2=C(C=CC(=C2C(=O)O1)O)O |
| SMILES (Isomeric) | C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)O |
| InChI | InChI=1S/C10H10O4/c1-5-4-6-7(11)2-3-8(12)9(6)10(13)14-5/h2-3,5,11-12H,4H2,1H3/t5-/m1/s1 |
| InChI Key | OYNVCZYCJBELMQ-RXMQYKEDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H10O4 |
| Molecular Weight | 194.18 g/mol |
| Exact Mass | 194.05790880 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| Compound NP-024553 |
| BDBM50524026 |
| AKOS040737089 |
| (3R)-3-Methyl-5,8-dihydroxy-3,4-dihydro-1H-2-benzopyran-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9680 | 96.80% |
| Caco-2 | - | 0.7273 | 72.73% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7294 | 72.94% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9410 | 94.10% |
| OATP1B3 inhibitior | + | 0.9752 | 97.52% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9667 | 96.67% |
| P-glycoprotein inhibitior | - | 0.9666 | 96.66% |
| P-glycoprotein substrate | - | 0.9547 | 95.47% |
| CYP3A4 substrate | - | 0.6052 | 60.52% |
| CYP2C9 substrate | + | 0.6383 | 63.83% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.8343 | 83.43% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.6847 | 68.47% |
| CYP2D6 inhibition | - | 0.8724 | 87.24% |
| CYP1A2 inhibition | + | 0.7595 | 75.95% |
| CYP2C8 inhibition | - | 0.9715 | 97.15% |
| CYP inhibitory promiscuity | - | 0.8773 | 87.73% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5389 | 53.89% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | + | 0.8843 | 88.43% |
| Skin irritation | - | 0.5562 | 55.62% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7582 | 75.82% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | + | 0.8033 | 80.33% |
| skin sensitisation | - | 0.8195 | 81.95% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6372 | 63.72% |
| Acute Oral Toxicity (c) | I | 0.4550 | 45.50% |
| Estrogen receptor binding | - | 0.5746 | 57.46% |
| Androgen receptor binding | + | 0.5607 | 56.07% |
| Thyroid receptor binding | - | 0.7099 | 70.99% |
| Glucocorticoid receptor binding | - | 0.5871 | 58.71% |
| Aromatase binding | - | 0.9054 | 90.54% |
| PPAR gamma | - | 0.6419 | 64.19% |
| Honey bee toxicity | - | 0.9541 | 95.41% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8667 | 86.67% |
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 | 97.82% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.16% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.48% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.69% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.89% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.23% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.70% | 97.25% |
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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| PubChem | 10442609 |
| NPASS | NPC183307 |
| LOTUS | LTS0230454 |
| wikiData | Q105203434 |