9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione
| Internal ID | 8e376f5c-1023-4d09-b04f-af54d6e322e6 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | 9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28O4/c1-13-7-6-8-17-21(13,3)10-9-20(2)12-14-18(24)16(25-5)11-15(23)19(14)26-22(17,20)4/h11,17H,1,6-10,12H2,2-5H3 |
| InChI Key | FDSDIYQHKYXSBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O4 |
| Molecular Weight | 356.50 g/mol |
| Exact Mass | 356.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7ef4fa60-8372-11ee-a2e0-af9de2beb738.jpg "2D Structure of 9-methoxy-4a,6a,12a-trimethyl-4-methylidene-2,3,5,6,7,12b-hexahydro-1H-naphtho[1,2-b]chromene-8,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.7104 | 71.04% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6652 | 66.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6466 | 64.66% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8468 | 84.68% |
| CYP3A4 substrate | + | 0.6510 | 65.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8778 | 87.78% |
| CYP3A4 inhibition | - | 0.6672 | 66.72% |
| CYP2C9 inhibition | - | 0.8829 | 88.29% |
| CYP2C19 inhibition | - | 0.8508 | 85.08% |
| CYP2D6 inhibition | - | 0.9373 | 93.73% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8591 | 85.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6613 | 66.13% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | - | 0.8120 | 81.20% |
| Skin irritation | - | 0.5827 | 58.27% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8060 | 80.60% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5594 | 55.94% |
| skin sensitisation | - | 0.7704 | 77.04% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5432 | 54.32% |
| Acute Oral Toxicity (c) | III | 0.5679 | 56.79% |
| Estrogen receptor binding | + | 0.7078 | 70.78% |
| Androgen receptor binding | + | 0.6952 | 69.52% |
| Thyroid receptor binding | + | 0.6718 | 67.18% |
| Glucocorticoid receptor binding | + | 0.8133 | 81.33% |
| Aromatase binding | + | 0.7980 | 79.80% |
| PPAR gamma | + | 0.7065 | 70.65% |
| Honey bee toxicity | - | 0.8158 | 81.58% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.07% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.98% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.34% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.23% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.24% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.01% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.82% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.38% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.05% | 91.49% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.42% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.63% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.55% | 93.99% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.29% | 97.25% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.90% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.83% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.82% | 96.43% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.63% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 22297864 |
| LOTUS | LTS0052343 |
| wikiData | Q104993749 |