6-(2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,10,13-trihydroxy-8-oxa-4-azatricyclo[7.3.1.02,7]trideca-2,6-dien-5-one
| Internal ID | b6dc8afc-ee90-4030-8ddd-0c84e2787eac |
| Taxonomy | Organoheterocyclic compounds > Pyranopyridines |
| IUPAC Name | 6-(2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,10,13-trihydroxy-8-oxa-4-azatricyclo[7.3.1.02,7]trideca-2,6-dien-5-one |
| SMILES (Canonical) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C4C(=CNC3=O)C5(CCC(C(C5O)O4)O)O)C |
| SMILES (Isomeric) | CC1CCC2C(C1)C=CC(C2C(=O)C3=C4C(=CNC3=O)C5(CCC(C(C5O)O4)O)O)C |
| InChI | InChI=1S/C24H31NO6/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)19(27)18-20-15(10-25-23(18)29)24(30)8-7-16(26)21(31-20)22(24)28/h4-5,10-14,16-17,21-22,26,28,30H,3,6-9H2,1-2H3,(H,25,29) |
| InChI Key | RXANZDKSACWYJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H31NO6 |
| Molecular Weight | 429.50 g/mol |
| Exact Mass | 429.21513771 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 6-(2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,10,13-trihydroxy-8-oxa-4-azatricyclo[7.3.1.02,7]trideca-2,6-dien-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/cc933380-7ffc-11ee-a6f2-c5c7e0f3030a.jpg "2D Structure of 6-(2,6-Dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-1,10,13-trihydroxy-8-oxa-4-azatricyclo[7.3.1.02,7]trideca-2,6-dien-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9154 | 91.54% |
| Caco-2 | - | 0.6813 | 68.13% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5602 | 56.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8268 | 82.68% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7930 | 79.30% |
| BSEP inhibitior | - | 0.6801 | 68.01% |
| P-glycoprotein inhibitior | - | 0.5293 | 52.93% |
| P-glycoprotein substrate | + | 0.5517 | 55.17% |
| CYP3A4 substrate | + | 0.6935 | 69.35% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.8939 | 89.39% |
| CYP2C9 inhibition | - | 0.9153 | 91.53% |
| CYP2C19 inhibition | - | 0.8000 | 80.00% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | + | 0.5242 | 52.42% |
| CYP2C8 inhibition | - | 0.6393 | 63.93% |
| CYP inhibitory promiscuity | - | 0.9460 | 94.60% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5645 | 56.45% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | - | 0.7546 | 75.46% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4372 | 43.72% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.8258 | 82.58% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8319 | 83.19% |
| Acute Oral Toxicity (c) | III | 0.4879 | 48.79% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.7227 | 72.27% |
| Thyroid receptor binding | - | 0.5142 | 51.42% |
| Glucocorticoid receptor binding | + | 0.7392 | 73.92% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5711 | 57.11% |
| Honey bee toxicity | - | 0.8019 | 80.19% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9098 | 90.98% |
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 | 98.21% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.41% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.09% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.37% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.36% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.01% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.09% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.46% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.95% | 93.04% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.46% | 97.28% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.09% | 98.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.48% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.70% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.38% | 86.33% |
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 | 163066104 |
| LOTUS | LTS0051325 |
| wikiData | Q104197021 |