[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 | f7c30ee2-62c2-49d9-adc8-2be49b4620aa |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C)C)C)C(C)C |
| InChI | InChI=1S/C32H54O2/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/h12,20-22,24,26-30H,9-11,13-19H2,1-8H3/t21-,22+,24-,26-,27+,28+,29+,30+,31-,32+/m1/s1 |
| InChI Key | PGPIOJSFSMAPBR-SIFWPXJPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O2 |
| Molecular Weight | 470.80 g/mol |
| Exact Mass | 470.412380961 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 8.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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/fb4ea2e0-84da-11ee-932b-a7419371d68a.jpg "2D Structure of [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-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 | - | 0.5546 | 55.46% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5662 | 56.62% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.8580 | 85.80% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8997 | 89.97% |
| P-glycoprotein inhibitior | + | 0.7090 | 70.90% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6775 | 67.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| 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 | - | 0.7433 | 74.33% |
| 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 | - | 0.9252 | 92.52% |
| Skin irritation | - | 0.5214 | 52.14% |
| Skin corrosion | - | 0.9823 | 98.23% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7201 | 72.01% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6082 | 60.82% |
| skin sensitisation | + | 0.5849 | 58.49% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8228 | 82.28% |
| Acute Oral Toxicity (c) | III | 0.8186 | 81.86% |
| Estrogen receptor binding | + | 0.7575 | 75.75% |
| Androgen receptor binding | - | 0.5366 | 53.66% |
| Thyroid receptor binding | - | 0.4904 | 49.04% |
| Glucocorticoid receptor binding | + | 0.7281 | 72.81% |
| Aromatase binding | - | 0.5754 | 57.54% |
| PPAR gamma | + | 0.5571 | 55.71% |
| Honey bee toxicity | - | 0.7930 | 79.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5405 | 54.05% |
| 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 | 97.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.12% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.33% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.11% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.76% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.84% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.07% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.76% | 91.24% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.35% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
| PubChem | 14282730 |
| LOTUS | LTS0192163 |
| wikiData | Q105208563 |