6-[(1R,2S,4aS,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde
| Internal ID | 321efdfa-35e1-4b41-aa27-8d064f354f64 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | 6-[(1R,2S,4aS,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde |
| SMILES (Canonical) | CC1C=CC2CCCCC2C1C3=CC(=C(C(=O)O3)C=O)NCCO |
| SMILES (Isomeric) | C[C@H]1C=C[C@@H]2CCCC[C@@H]2[C@@H]1C3=CC(=C(C(=O)O3)C=O)NCCO |
| InChI | InChI=1S/C19H25NO4/c1-12-6-7-13-4-2-3-5-14(13)18(12)17-10-16(20-8-9-21)15(11-22)19(23)24-17/h6-7,10-14,18,20-21H,2-5,8-9H2,1H3/t12-,13-,14-,18+/m0/s1 |
| InChI Key | FDLXGUBSZCJEGE-WZTLGTBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO4 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-[(1R,2S,4aS,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/752f9810-876e-11ee-9e32-f924ff983092.jpg "2D Structure of 6-[(1R,2S,4aS,8aS)-2-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4-(2-hydroxyethylamino)-2-oxopyran-3-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8742 | 87.42% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6729 | 67.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7950 | 79.50% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5622 | 56.22% |
| P-glycoprotein inhibitior | - | 0.6827 | 68.27% |
| P-glycoprotein substrate | + | 0.6450 | 64.50% |
| CYP3A4 substrate | + | 0.5641 | 56.41% |
| CYP2C9 substrate | + | 0.6157 | 61.57% |
| CYP2D6 substrate | - | 0.8282 | 82.82% |
| CYP3A4 inhibition | - | 0.5413 | 54.13% |
| CYP2C9 inhibition | - | 0.8259 | 82.59% |
| CYP2C19 inhibition | - | 0.6305 | 63.05% |
| CYP2D6 inhibition | - | 0.7311 | 73.11% |
| CYP1A2 inhibition | + | 0.5420 | 54.20% |
| CYP2C8 inhibition | - | 0.7120 | 71.20% |
| CYP inhibitory promiscuity | - | 0.7464 | 74.64% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6639 | 66.39% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9925 | 99.25% |
| Skin irritation | - | 0.7940 | 79.40% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6791 | 67.91% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8539 | 85.39% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6079 | 60.79% |
| Acute Oral Toxicity (c) | III | 0.6912 | 69.12% |
| Estrogen receptor binding | + | 0.6226 | 62.26% |
| Androgen receptor binding | + | 0.7082 | 70.82% |
| Thyroid receptor binding | - | 0.6097 | 60.97% |
| Glucocorticoid receptor binding | + | 0.6213 | 62.13% |
| Aromatase binding | + | 0.6881 | 68.81% |
| PPAR gamma | + | 0.5780 | 57.80% |
| Honey bee toxicity | - | 0.9034 | 90.34% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8698 | 86.98% |
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 | 97.75% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.82% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.64% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.57% | 95.56% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 92.94% | 98.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.20% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.51% | 89.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 84.53% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.77% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.24% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.10% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.96% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.94% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.49% | 96.90% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.94% | 97.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.89% | 95.83% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.53% | 86.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162967120 |
| LOTUS | LTS0203492 |
| wikiData | Q104993642 |