2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide
| Internal ID | 2a17ea40-9583-4010-8575-52dd4e093ac0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40N2O4/c1-6-24(4)11-9-18-17(15-24)7-8-19-23(2,3)20(10-12-25(18,19)5)31-16-21(29)27-22(30)26-13-14-28/h6,9,17,19-20,28H,1,7-8,10-16H2,2-5H3,(H2,26,27,29,30) |
| InChI Key | ZEUUACHTASJXEP-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40N2O4 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.29880776 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/ec3528b0-7ef8-11ee-af50-65b64b596fb0.jpg "2D Structure of 2-[(7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy]-N-(2-hydroxyethylcarbamoyl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9753 | 97.53% |
| Caco-2 | - | 0.7154 | 71.54% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8483 | 84.83% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.8907 | 89.07% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7817 | 78.17% |
| BSEP inhibitior | + | 0.7613 | 76.13% |
| P-glycoprotein inhibitior | + | 0.6409 | 64.09% |
| P-glycoprotein substrate | - | 0.6268 | 62.68% |
| CYP3A4 substrate | + | 0.6671 | 66.71% |
| CYP2C9 substrate | - | 0.6250 | 62.50% |
| CYP2D6 substrate | - | 0.8482 | 84.82% |
| CYP3A4 inhibition | - | 0.5793 | 57.93% |
| CYP2C9 inhibition | - | 0.8069 | 80.69% |
| CYP2C19 inhibition | - | 0.7868 | 78.68% |
| CYP2D6 inhibition | - | 0.8854 | 88.54% |
| CYP1A2 inhibition | - | 0.8365 | 83.65% |
| CYP2C8 inhibition | + | 0.6600 | 66.00% |
| CYP inhibitory promiscuity | - | 0.7386 | 73.86% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | - | 0.9674 | 96.74% |
| Skin irritation | - | 0.7427 | 74.27% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7592 | 75.92% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.6414 | 64.14% |
| skin sensitisation | - | 0.8232 | 82.32% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5108 | 51.08% |
| Acute Oral Toxicity (c) | III | 0.6241 | 62.41% |
| Estrogen receptor binding | + | 0.7984 | 79.84% |
| Androgen receptor binding | + | 0.5611 | 56.11% |
| Thyroid receptor binding | + | 0.7717 | 77.17% |
| Glucocorticoid receptor binding | + | 0.8264 | 82.64% |
| Aromatase binding | + | 0.7651 | 76.51% |
| PPAR gamma | + | 0.6233 | 62.33% |
| Honey bee toxicity | - | 0.8483 | 84.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 98.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.32% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.91% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.49% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.63% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.28% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.88% | 99.17% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.13% | 91.03% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.93% | 94.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.39% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.97% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.08% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.07% | 91.07% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.85% | 95.93% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.43% | 94.33% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 81.10% | 80.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.01% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.92% | 97.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.66% | 86.92% |
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 | 163056952 |
| LOTUS | LTS0250381 |
| wikiData | Q105373709 |