3-(2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-(5-hydroxy-2-methoxy-7-oxabicyclo[4.1.0]heptan-2-yl)pyridin-2-one
| Internal ID | dd3c4af5-ad84-4c7f-a207-70b343dfc1aa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | 3-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-(5-hydroxy-2-methoxy-7-oxabicyclo[4.1.0]heptan-2-yl)pyridin-2-one |
| SMILES (Canonical) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C(C(=CN(C3=O)O)C4(CCC(C5C4O5)O)OC)O)C |
| SMILES (Isomeric) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C(C(=CN(C3=O)O)C4(CCC(C5C4O5)O)OC)O)C |
| InChI | InChI=1S/C25H33NO7/c1-12-4-7-15-14(10-12)6-5-13(2)18(15)21(29)19-20(28)16(11-26(31)24(19)30)25(32-3)9-8-17(27)22-23(25)33-22/h5-6,11-15,17-18,22-23,27-28,31H,4,7-10H2,1-3H3 |
| InChI Key | RJLLKGPGZLQILJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33NO7 |
| Molecular Weight | 459.50 g/mol |
| Exact Mass | 459.22570239 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-(2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-(5-hydroxy-2-methoxy-7-oxabicyclo[4.1.0]heptan-2-yl)pyridin-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/a63b04a0-81be-11ee-b2ff-813699bd9388.jpg "2D Structure of 3-(2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,4-dihydroxy-5-(5-hydroxy-2-methoxy-7-oxabicyclo[4.1.0]heptan-2-yl)pyridin-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9441 | 94.41% |
| Caco-2 | - | 0.6716 | 67.16% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4778 | 47.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8036 | 80.36% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7643 | 76.43% |
| BSEP inhibitior | - | 0.5829 | 58.29% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | + | 0.6157 | 61.57% |
| CYP3A4 substrate | + | 0.7304 | 73.04% |
| CYP2C9 substrate | + | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.5084 | 50.84% |
| CYP2C9 inhibition | - | 0.6756 | 67.56% |
| CYP2C19 inhibition | - | 0.6329 | 63.29% |
| CYP2D6 inhibition | - | 0.8692 | 86.92% |
| CYP1A2 inhibition | - | 0.6770 | 67.70% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8090 | 80.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5070 | 50.70% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9566 | 95.66% |
| Skin irritation | - | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4092 | 40.92% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6304 | 63.04% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8303 | 83.03% |
| Nephrotoxicity | - | 0.5670 | 56.70% |
| Acute Oral Toxicity (c) | III | 0.5422 | 54.22% |
| Estrogen receptor binding | + | 0.7647 | 76.47% |
| Androgen receptor binding | + | 0.7003 | 70.03% |
| Thyroid receptor binding | - | 0.5863 | 58.63% |
| Glucocorticoid receptor binding | + | 0.8071 | 80.71% |
| Aromatase binding | + | 0.6401 | 64.01% |
| PPAR gamma | + | 0.5671 | 56.71% |
| Honey bee toxicity | - | 0.7588 | 75.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9508 | 95.08% |
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 | 98.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.29% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.86% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.56% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.86% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.75% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.34% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.09% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.89% | 98.95% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.49% | 82.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.30% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.67% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.58% | 94.42% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.28% | 98.46% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.00% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163049463 |
| LOTUS | LTS0214719 |
| wikiData | Q104196667 |