2-[6-Methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid
| Internal ID | d53a55bd-bbea-4416-b93f-62e8257f74d6 |
| Taxonomy | Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes |
| IUPAC Name | 2-[6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H38O4/c1-15-7-8-20-18(4)24(6,16(2)14-19(20)13-15)12-11-23(5)10-9-21(27-28-23)17(3)22(25)26/h13,16-17,19-21H,4,7-12,14H2,1-3,5-6H3,(H,25,26) |
| InChI Key | LVQMPUMJUHHRPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O4 |
| Molecular Weight | 390.60 g/mol |
| Exact Mass | 390.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[6-Methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3fd7eda0-8464-11ee-8990-6786500b4f99.jpg "2D Structure of 2-[6-Methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9438 | 94.38% |
| Caco-2 | - | 0.6119 | 61.19% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4313 | 43.13% |
| OATP2B1 inhibitior | - | 0.7151 | 71.51% |
| OATP1B1 inhibitior | + | 0.8071 | 80.71% |
| OATP1B3 inhibitior | + | 0.8624 | 86.24% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6632 | 66.32% |
| P-glycoprotein inhibitior | - | 0.5796 | 57.96% |
| P-glycoprotein substrate | - | 0.6967 | 69.67% |
| CYP3A4 substrate | + | 0.6582 | 65.82% |
| CYP2C9 substrate | - | 0.7928 | 79.28% |
| CYP2D6 substrate | - | 0.8629 | 86.29% |
| CYP3A4 inhibition | - | 0.6121 | 61.21% |
| CYP2C9 inhibition | - | 0.8378 | 83.78% |
| CYP2C19 inhibition | - | 0.8484 | 84.84% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.5752 | 57.52% |
| CYP2C8 inhibition | + | 0.5598 | 55.98% |
| CYP inhibitory promiscuity | - | 0.8870 | 88.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.5381 | 53.81% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4456 | 44.56% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5301 | 53.01% |
| skin sensitisation | - | 0.7004 | 70.04% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8155 | 81.55% |
| Acute Oral Toxicity (c) | III | 0.5576 | 55.76% |
| Estrogen receptor binding | + | 0.7009 | 70.09% |
| Androgen receptor binding | + | 0.6465 | 64.65% |
| Thyroid receptor binding | + | 0.6337 | 63.37% |
| Glucocorticoid receptor binding | + | 0.6951 | 69.51% |
| Aromatase binding | + | 0.6416 | 64.16% |
| PPAR gamma | + | 0.6143 | 61.43% |
| Honey bee toxicity | - | 0.8603 | 86.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.29% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.93% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.33% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.98% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.93% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.02% | 96.47% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.05% | 86.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.26% | 96.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.32% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.12% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.99% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.34% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.95% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.33% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.13% | 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 | 85225673 |
| LOTUS | LTS0009334 |
| wikiData | Q105157990 |