1-[5-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-oxo-2-propan-2-yloxan-2-yl]ethyl acetate
| Internal ID | 480e1197-37b0-4e74-b263-03846ce408a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 1-[5-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-oxo-2-propan-2-yloxan-2-yl]ethyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H46O5/c1-18(2)31(19(3)35-20(4)32)16-12-24(28(34)36-31)26-10-9-25-23-8-7-21-17-22(33)11-14-29(21,5)27(23)13-15-30(25,26)6/h17-19,23-27H,7-16H2,1-6H3 |
| InChI Key | YAASCCIEPREECM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-[5-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-oxo-2-propan-2-yloxan-2-yl]ethyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/708d25c0-85fc-11ee-9f0a-f30fb43a1ad1.jpg "2D Structure of 1-[5-(10,13-Dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-oxo-2-propan-2-yloxan-2-yl]ethyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | - | 0.6192 | 61.92% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8179 | 81.79% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8634 | 86.34% |
| OATP1B3 inhibitior | + | 0.8036 | 80.36% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9340 | 93.40% |
| P-glycoprotein inhibitior | + | 0.8037 | 80.37% |
| P-glycoprotein substrate | - | 0.6924 | 69.24% |
| CYP3A4 substrate | + | 0.7643 | 76.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9102 | 91.02% |
| CYP3A4 inhibition | - | 0.6466 | 64.66% |
| CYP2C9 inhibition | - | 0.8444 | 84.44% |
| CYP2C19 inhibition | - | 0.8569 | 85.69% |
| CYP2D6 inhibition | - | 0.9418 | 94.18% |
| CYP1A2 inhibition | - | 0.8695 | 86.95% |
| CYP2C8 inhibition | - | 0.5950 | 59.50% |
| CYP inhibitory promiscuity | - | 0.8187 | 81.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6342 | 63.42% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.5436 | 54.36% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7758 | 77.58% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6415 | 64.15% |
| skin sensitisation | - | 0.7794 | 77.94% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7793 | 77.93% |
| Acute Oral Toxicity (c) | III | 0.4549 | 45.49% |
| Estrogen receptor binding | + | 0.8133 | 81.33% |
| Androgen receptor binding | + | 0.8588 | 85.88% |
| Thyroid receptor binding | + | 0.5579 | 55.79% |
| Glucocorticoid receptor binding | + | 0.8834 | 88.34% |
| Aromatase binding | + | 0.8293 | 82.93% |
| PPAR gamma | + | 0.5784 | 57.84% |
| Honey bee toxicity | - | 0.7261 | 72.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 97.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.76% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.84% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.49% | 85.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.93% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.27% | 97.25% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.17% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.96% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.07% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.97% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.95% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.66% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.13% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.04% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.51% | 89.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.28% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.90% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.82% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.55% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.42% | 95.71% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.21% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73190069 |
| LOTUS | LTS0228334 |
| wikiData | Q105345279 |