5-(2-Hydroxy-2-methylpropyl)-6-[(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one
| Internal ID | 81afc15e-ce7d-4d61-baf8-51e75b6dd920 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | 5-(2-hydroxy-2-methylpropyl)-6-[(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O4/c1-18-13-21(31-7)14-19-9-12-27(5,32-23(18)19)16-20-15-26(4)10-8-11-28(26,6)24(29)22(20)17-25(2,3)30/h13-14,30H,8-12,15-17H2,1-7H3 |
| InChI Key | HISWTECQBAVTJH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O4 |
| Molecular Weight | 440.60 g/mol |
| Exact Mass | 440.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-(2-Hydroxy-2-methylpropyl)-6-[(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7e61fd50-8263-11ee-9972-5549985543b4.jpg "2D Structure of 5-(2-Hydroxy-2-methylpropyl)-6-[(6-methoxy-2,8-dimethyl-3,4-dihydrochromen-2-yl)methyl]-3a,7a-dimethyl-1,2,3,7-tetrahydroinden-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | + | 0.6774 | 67.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7893 | 78.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8686 | 86.86% |
| OATP1B3 inhibitior | + | 0.9319 | 93.19% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8450 | 84.50% |
| P-glycoprotein inhibitior | + | 0.5890 | 58.90% |
| P-glycoprotein substrate | - | 0.6991 | 69.91% |
| CYP3A4 substrate | + | 0.6586 | 65.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8083 | 80.83% |
| CYP3A4 inhibition | + | 0.5487 | 54.87% |
| CYP2C9 inhibition | - | 0.7103 | 71.03% |
| CYP2C19 inhibition | - | 0.6629 | 66.29% |
| CYP2D6 inhibition | - | 0.8577 | 85.77% |
| CYP1A2 inhibition | - | 0.5568 | 55.68% |
| CYP2C8 inhibition | + | 0.5423 | 54.23% |
| CYP inhibitory promiscuity | - | 0.6377 | 63.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7363 | 73.63% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.8587 | 85.87% |
| Skin irritation | - | 0.6779 | 67.79% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.5154 | 51.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8358 | 83.58% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.5573 | 55.73% |
| skin sensitisation | - | 0.7919 | 79.19% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6825 | 68.25% |
| Acute Oral Toxicity (c) | IV | 0.3823 | 38.23% |
| Estrogen receptor binding | + | 0.8682 | 86.82% |
| Androgen receptor binding | + | 0.7143 | 71.43% |
| Thyroid receptor binding | + | 0.7402 | 74.02% |
| Glucocorticoid receptor binding | + | 0.7099 | 70.99% |
| Aromatase binding | + | 0.7318 | 73.18% |
| PPAR gamma | + | 0.6706 | 67.06% |
| Honey bee toxicity | - | 0.8388 | 83.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9893 | 98.93% |
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 | 98.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.89% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.26% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.12% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.79% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.63% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.22% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.54% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.00% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.74% | 93.18% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.32% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.71% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.50% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.23% | 99.23% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.10% | 94.78% |
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 | 74052415 |
| LOTUS | LTS0057347 |
| wikiData | Q105029008 |