5-Methoxy-2-methyl-7-(((1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl)benzo[d]oxazol-6-ol
| Internal ID | b8a72a0a-15d6-42c1-a5e8-a5cad006e95d |
| Taxonomy | Organoheterocyclic compounds > Benzoxazoles |
| IUPAC Name | 7-[[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-methoxy-2-methyl-1,3-benzoxazol-6-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H33NO3/c1-14-8-7-9-20-23(14,4)11-10-15(2)24(20,5)13-17-21(26)19(27-6)12-18-22(17)28-16(3)25-18/h8,12,15,20,26H,7,9-11,13H2,1-6H3/t15-,20+,23-,24+/m0/s1 |
| InChI Key | ATQVAIUSAHRLDF-KSVBPBMVSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C24H33NO3 |
| Molecular Weight | 383.50 g/mol |
| Exact Mass | 383.24604391 g/mol |
| Topological Polar Surface Area (TPSA) | 55.50 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 1558026-82-6 |
| 5-Methoxy-2-methyl-7-(((1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl)benzo[d]oxazol-6-ol |
| BDBM50446565 |
![2D Structure of 5-Methoxy-2-methyl-7-(((1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl)benzo[d]oxazol-6-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7fa178b0-84ab-11ee-b4ec-b7b61d13b6a5.jpg "2D Structure of 5-Methoxy-2-methyl-7-(((1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)methyl)benzo[d]oxazol-6-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.7491 | 74.91% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Plasma membrane | 0.4330 | 43.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8906 | 89.06% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8410 | 84.10% |
| P-glycoprotein inhibitior | + | 0.5954 | 59.54% |
| P-glycoprotein substrate | - | 0.6521 | 65.21% |
| CYP3A4 substrate | + | 0.6533 | 65.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7355 | 73.55% |
| CYP3A4 inhibition | - | 0.5092 | 50.92% |
| CYP2C9 inhibition | - | 0.6585 | 65.85% |
| CYP2C19 inhibition | - | 0.5081 | 50.81% |
| CYP2D6 inhibition | - | 0.8756 | 87.56% |
| CYP1A2 inhibition | + | 0.7119 | 71.19% |
| CYP2C8 inhibition | + | 0.7507 | 75.07% |
| CYP inhibitory promiscuity | + | 0.8342 | 83.42% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5540 | 55.40% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.8181 | 81.81% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.6366 | 63.66% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7323 | 73.23% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8129 | 81.29% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7371 | 73.71% |
| Acute Oral Toxicity (c) | III | 0.5222 | 52.22% |
| Estrogen receptor binding | + | 0.6636 | 66.36% |
| Androgen receptor binding | + | 0.7193 | 71.93% |
| Thyroid receptor binding | + | 0.7523 | 75.23% |
| Glucocorticoid receptor binding | + | 0.7544 | 75.44% |
| Aromatase binding | + | 0.7379 | 73.79% |
| PPAR gamma | + | 0.7152 | 71.52% |
| Honey bee toxicity | - | 0.8674 | 86.74% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9731 | 97.31% |
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 | 98.87% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.53% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.29% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.19% | 92.94% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 92.99% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.36% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.46% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.86% | 97.09% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 87.27% | 95.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.79% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.42% | 89.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.00% | 90.24% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 81.82% | 85.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.29% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.05% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.88% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.69% | 95.89% |
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 | 76335685 |
| LOTUS | LTS0230079 |
| wikiData | Q104918623 |