[17-(5-ethyl-6-methylhept-6-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 3a3ba613-43f9-4eac-aff8-dcf6acf83807 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5-ethyl-6-methylhept-6-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)OC(=O)C)C)C)C(=C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)OC(=O)C)C)C)C(=C)C |
| InChI | InChI=1S/C32H52O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h12,21-22,24,26-30H,2,9-11,13-19H2,1,3-8H3 |
| InChI Key | UACMKUJYWHZEHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O2 |
| Molecular Weight | 468.80 g/mol |
| Exact Mass | 468.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.00 |
| Atomic LogP (AlogP) | 8.76 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [17-(5-ethyl-6-methylhept-6-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/30d2aac0-8533-11ee-8e0e-5dfe011f145b.jpg "2D Structure of [17-(5-ethyl-6-methylhept-6-en-2-yl)-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5773 | 57.73% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4472 | 44.72% |
| OATP2B1 inhibitior | - | 0.5704 | 57.04% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | + | 0.7161 | 71.61% |
| P-glycoprotein substrate | - | 0.5126 | 51.26% |
| CYP3A4 substrate | + | 0.6815 | 68.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.7027 | 70.27% |
| CYP2C9 inhibition | - | 0.8743 | 87.43% |
| CYP2C19 inhibition | + | 0.7374 | 73.74% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.8568 | 85.68% |
| CYP2C8 inhibition | - | 0.7081 | 70.81% |
| CYP inhibitory promiscuity | - | 0.5830 | 58.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4924 | 49.24% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | + | 0.4913 | 49.13% |
| Skin corrosion | - | 0.9787 | 97.87% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7523 | 75.23% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5812 | 58.12% |
| skin sensitisation | + | 0.4722 | 47.22% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7555 | 75.55% |
| Acute Oral Toxicity (c) | III | 0.8609 | 86.09% |
| Estrogen receptor binding | + | 0.7044 | 70.44% |
| Androgen receptor binding | - | 0.5811 | 58.11% |
| Thyroid receptor binding | - | 0.5077 | 50.77% |
| Glucocorticoid receptor binding | + | 0.7689 | 76.89% |
| Aromatase binding | + | 0.5710 | 57.10% |
| PPAR gamma | + | 0.5787 | 57.87% |
| Honey bee toxicity | - | 0.7123 | 71.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.48% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.78% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.77% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.15% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.67% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.38% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.57% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.41% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.91% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.80% | 100.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.30% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.54% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14539249 |
| LOTUS | LTS0131360 |
| wikiData | Q105268621 |