3,6,8-Trimethoxy-3-methyl-1,4-dihydroisochromene
| Internal ID | b02f5ee7-2dc4-41a1-8a87-a9c8169a2446 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | 3,6,8-trimethoxy-3-methyl-1,4-dihydroisochromene |
| SMILES (Canonical) | CC1(CC2=C(CO1)C(=CC(=C2)OC)OC)OC |
| SMILES (Isomeric) | CC1(CC2=C(CO1)C(=CC(=C2)OC)OC)OC |
| InChI | InChI=1S/C13H18O4/c1-13(16-4)7-9-5-10(14-2)6-12(15-3)11(9)8-17-13/h5-6H,7-8H2,1-4H3 |
| InChI Key | RQGPFFLZSAYWIA-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H18O4 |
| Molecular Weight | 238.28 g/mol |
| Exact Mass | 238.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 36.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.9605 | 96.05% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5626 | 56.26% |
| OATP2B1 inhibitior | - | 0.8547 | 85.47% |
| OATP1B1 inhibitior | + | 0.9445 | 94.45% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8652 | 86.52% |
| P-glycoprotein inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein substrate | - | 0.8600 | 86.00% |
| CYP3A4 substrate | + | 0.5379 | 53.79% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | + | 0.4140 | 41.40% |
| CYP3A4 inhibition | - | 0.6614 | 66.14% |
| CYP2C9 inhibition | - | 0.7162 | 71.62% |
| CYP2C19 inhibition | - | 0.5305 | 53.05% |
| CYP2D6 inhibition | - | 0.8602 | 86.02% |
| CYP1A2 inhibition | + | 0.8002 | 80.02% |
| CYP2C8 inhibition | - | 0.7902 | 79.02% |
| CYP inhibitory promiscuity | - | 0.6761 | 67.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9213 | 92.13% |
| Carcinogenicity (trinary) | Non-required | 0.6260 | 62.60% |
| Eye corrosion | - | 0.9720 | 97.20% |
| Eye irritation | + | 0.5843 | 58.43% |
| Skin irritation | - | 0.8293 | 82.93% |
| Skin corrosion | - | 0.9790 | 97.90% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4019 | 40.19% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8483 | 84.83% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8275 | 82.75% |
| Acute Oral Toxicity (c) | III | 0.6548 | 65.48% |
| Estrogen receptor binding | - | 0.5408 | 54.08% |
| Androgen receptor binding | - | 0.5743 | 57.43% |
| Thyroid receptor binding | - | 0.5108 | 51.08% |
| Glucocorticoid receptor binding | - | 0.6656 | 66.56% |
| Aromatase binding | - | 0.7198 | 71.98% |
| PPAR gamma | - | 0.5164 | 51.64% |
| Honey bee toxicity | - | 0.8432 | 84.32% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9428 | 94.28% |
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 | 94.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.99% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.80% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.23% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.90% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.44% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.35% | 93.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.83% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.59% | 93.40% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.44% | 92.86% |
| CHEMBL3085 | P43003 | Excitatory amino acid transporter 1 | 81.71% | 94.67% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 81.67% | 95.12% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.21% | 96.77% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 80.35% | 82.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.25% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684157 |
| LOTUS | LTS0187342 |
| wikiData | Q105243319 |