[17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | ac9ce23d-ccc4-4e0f-9dd4-d0bd21354a25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-12,20-21,23,25,27-29H,8,13-19H2,1-7H3 |
| InChI Key | NUBUNVJQINIQOX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H48O2 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 8.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/0bce03c0-8622-11ee-a5af-af780165386e.jpg "2D Structure of [17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5469 | 54.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5662 | 56.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7394 | 73.94% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9707 | 97.07% |
| P-glycoprotein inhibitior | + | 0.8321 | 83.21% |
| P-glycoprotein substrate | - | 0.5597 | 55.97% |
| CYP3A4 substrate | + | 0.6679 | 66.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8853 | 88.53% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8703 | 87.03% |
| CYP2C19 inhibition | + | 0.7387 | 73.87% |
| CYP2D6 inhibition | - | 0.9169 | 91.69% |
| CYP1A2 inhibition | - | 0.9248 | 92.48% |
| CYP2C8 inhibition | - | 0.6371 | 63.71% |
| CYP inhibitory promiscuity | - | 0.5066 | 50.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4961 | 49.61% |
| Eye corrosion | - | 0.9889 | 98.89% |
| Eye irritation | - | 0.9473 | 94.73% |
| Skin irritation | - | 0.5214 | 52.14% |
| Skin corrosion | - | 0.9823 | 98.23% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7805 | 78.05% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.5849 | 58.49% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7528 | 75.28% |
| Acute Oral Toxicity (c) | III | 0.8186 | 81.86% |
| Estrogen receptor binding | + | 0.8297 | 82.97% |
| Androgen receptor binding | + | 0.6117 | 61.17% |
| Thyroid receptor binding | - | 0.5129 | 51.29% |
| Glucocorticoid receptor binding | + | 0.7200 | 72.00% |
| Aromatase binding | - | 0.6023 | 60.23% |
| PPAR gamma | + | 0.6331 | 63.31% |
| Honey bee toxicity | - | 0.8347 | 83.47% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.43% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.52% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.75% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.28% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.97% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.71% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.32% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.06% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.60% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.50% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.20% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.91% | 98.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.32% | 99.35% |
| CHEMBL5028 | O14672 | ADAM10 | 82.88% | 97.50% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.67% | 98.59% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.40% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.27% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.19% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.79% | 95.93% |
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 | 4206521 |
| LOTUS | LTS0121798 |
| wikiData | Q105185807 |