methyl 3-[3-acetyl-7-(1-hydroxyethyl)-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
| Internal ID | 57066a71-2027-481e-b9b8-e6a0f801d734 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 3-[3-acetyl-7-(1-hydroxyethyl)-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate |
| SMILES (Canonical) | CC(C1CCC2=C(C1(C)CCC(=O)OC)CCC3(C2CCC3C(=O)C)C)O |
| SMILES (Isomeric) | CC(C1CCC2=C(C1(C)CCC(=O)OC)CCC3(C2CCC3C(=O)C)C)O |
| InChI | InChI=1S/C23H36O4/c1-14(24)17-7-6-16-19-9-8-18(15(2)25)22(19,3)12-10-20(16)23(17,4)13-11-21(26)27-5/h14,17-19,24H,6-13H2,1-5H3 |
| InChI Key | AYPDMGOMQQLQMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O4 |
| Molecular Weight | 376.50 g/mol |
| Exact Mass | 376.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of methyl 3-[3-acetyl-7-(1-hydroxyethyl)-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/11b66b60-8625-11ee-8d1f-19dd4279783a.jpg "2D Structure of methyl 3-[3-acetyl-7-(1-hydroxyethyl)-3a,6-dimethyl-2,3,4,5,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.6215 | 62.15% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8106 | 81.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8074 | 80.74% |
| OATP1B3 inhibitior | - | 0.3769 | 37.69% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6553 | 65.53% |
| BSEP inhibitior | + | 0.8684 | 86.84% |
| P-glycoprotein inhibitior | - | 0.4470 | 44.70% |
| P-glycoprotein substrate | - | 0.6205 | 62.05% |
| CYP3A4 substrate | + | 0.6497 | 64.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8482 | 84.82% |
| CYP3A4 inhibition | - | 0.8283 | 82.83% |
| CYP2C9 inhibition | - | 0.7794 | 77.94% |
| CYP2C19 inhibition | - | 0.8701 | 87.01% |
| CYP2D6 inhibition | - | 0.9531 | 95.31% |
| CYP1A2 inhibition | - | 0.7319 | 73.19% |
| CYP2C8 inhibition | - | 0.7729 | 77.29% |
| CYP inhibitory promiscuity | - | 0.7504 | 75.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8920 | 89.20% |
| Carcinogenicity (trinary) | Non-required | 0.6661 | 66.61% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9273 | 92.73% |
| Skin irritation | - | 0.5505 | 55.05% |
| Skin corrosion | - | 0.9756 | 97.56% |
| Ames mutagenesis | - | 0.7123 | 71.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6320 | 63.20% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7224 | 72.24% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7521 | 75.21% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7202 | 72.02% |
| Acute Oral Toxicity (c) | III | 0.6361 | 63.61% |
| Estrogen receptor binding | + | 0.7101 | 71.01% |
| Androgen receptor binding | + | 0.6374 | 63.74% |
| Thyroid receptor binding | + | 0.5707 | 57.07% |
| Glucocorticoid receptor binding | + | 0.8384 | 83.84% |
| Aromatase binding | + | 0.5810 | 58.10% |
| PPAR gamma | - | 0.4865 | 48.65% |
| Honey bee toxicity | - | 0.8157 | 81.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9969 | 99.69% |
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 | 98.61% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.12% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.46% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.88% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.56% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.24% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.95% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.09% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.70% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.79% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.76% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.96% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.79% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 83.95% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.21% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.85% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.10% | 92.88% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.92% | 83.82% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.61% | 90.71% |
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 | 162964159 |
| LOTUS | LTS0274053 |
| wikiData | Q103816550 |