3-[3-Acetyl-7-(1-hydroxyethyl)-3a,6-dimethyl-8-oxo-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-5a-yl]propanoic acid
| Internal ID | d0e5248e-a19a-4368-9005-9da57f708f5c |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Carbocyclic fatty acids |
| IUPAC Name | 3-[3-acetyl-7-(1-hydroxyethyl)-3a,6-dimethyl-8-oxo-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-5a-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O5/c1-12-20(14(3)24)18(25)11-17-16-6-5-15(13(2)23)21(16,4)9-10-22(12,17)8-7-19(26)27/h11,14-16,24H,5-10H2,1-4H3,(H,26,27) |
| InChI Key | MHBCQMRLJQUUKQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O5 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[3-Acetyl-7-(1-hydroxyethyl)-3a,6-dimethyl-8-oxo-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-5a-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/53b7ef50-802c-11ee-8386-ffc368611913.jpg "2D Structure of 3-[3-Acetyl-7-(1-hydroxyethyl)-3a,6-dimethyl-8-oxo-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalen-5a-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.6519 | 65.19% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8128 | 81.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8119 | 81.19% |
| OATP1B3 inhibitior | + | 0.8727 | 87.27% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6553 | 65.53% |
| BSEP inhibitior | - | 0.6275 | 62.75% |
| P-glycoprotein inhibitior | - | 0.7000 | 70.00% |
| P-glycoprotein substrate | - | 0.5860 | 58.60% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 0.7735 | 77.35% |
| CYP2D6 substrate | - | 0.9031 | 90.31% |
| CYP3A4 inhibition | - | 0.8181 | 81.81% |
| CYP2C9 inhibition | - | 0.9434 | 94.34% |
| CYP2C19 inhibition | - | 0.9695 | 96.95% |
| CYP2D6 inhibition | - | 0.9734 | 97.34% |
| CYP1A2 inhibition | - | 0.9470 | 94.70% |
| CYP2C8 inhibition | - | 0.8129 | 81.29% |
| CYP inhibitory promiscuity | - | 0.9562 | 95.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6105 | 61.05% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9231 | 92.31% |
| Skin irritation | + | 0.7296 | 72.96% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.7355 | 73.55% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5456 | 54.56% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5081 | 50.81% |
| skin sensitisation | - | 0.7891 | 78.91% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.9283 | 92.83% |
| Acute Oral Toxicity (c) | I | 0.6560 | 65.60% |
| Estrogen receptor binding | + | 0.6662 | 66.62% |
| Androgen receptor binding | + | 0.6500 | 65.00% |
| Thyroid receptor binding | + | 0.5705 | 57.05% |
| Glucocorticoid receptor binding | + | 0.7924 | 79.24% |
| Aromatase binding | + | 0.6087 | 60.87% |
| PPAR gamma | - | 0.4888 | 48.88% |
| Honey bee toxicity | - | 0.8802 | 88.02% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 97.08% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.01% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.75% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.23% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.62% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.59% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.78% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.34% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.74% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.25% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.24% | 99.23% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.07% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.62% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.48% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.77% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 80.21% | 97.50% |
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 | 162908469 |
| LOTUS | LTS0259051 |
| wikiData | Q104171686 |