[6-Acetyloxy-17-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 66ad1e64-974b-4964-8256-d33a7d8fd085 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [6-acetyloxy-17-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H56O5/c1-9-24(20(2)3)11-10-21(4)27-12-13-28-26-18-30(38-23(6)35)33(36)19-25(37-22(5)34)14-17-32(33,8)29(26)15-16-31(27,28)7/h20-21,24-30,36H,9-19H2,1-8H3 |
| InChI Key | MOBBYSXRMKKPTN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H56O5 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.41277488 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [6-Acetyloxy-17-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7016e090-845a-11ee-9037-5fe84ff43834.jpg "2D Structure of [6-Acetyloxy-17-(5-ethyl-6-methylheptan-2-yl)-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | - | 0.7275 | 72.75% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7870 | 78.70% |
| OATP2B1 inhibitior | - | 0.5658 | 56.58% |
| OATP1B1 inhibitior | + | 0.8687 | 86.87% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8104 | 81.04% |
| P-glycoprotein inhibitior | + | 0.6866 | 68.66% |
| P-glycoprotein substrate | + | 0.5124 | 51.24% |
| CYP3A4 substrate | + | 0.7555 | 75.55% |
| CYP2C9 substrate | - | 0.6408 | 64.08% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | - | 0.6541 | 65.41% |
| CYP2C9 inhibition | - | 0.8052 | 80.52% |
| CYP2C19 inhibition | - | 0.6988 | 69.88% |
| CYP2D6 inhibition | - | 0.9667 | 96.67% |
| CYP1A2 inhibition | - | 0.8455 | 84.55% |
| CYP2C8 inhibition | + | 0.4764 | 47.64% |
| CYP inhibitory promiscuity | - | 0.9434 | 94.34% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6885 | 68.85% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9213 | 92.13% |
| Skin irritation | + | 0.6063 | 60.63% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4757 | 47.57% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5707 | 57.07% |
| skin sensitisation | - | 0.8607 | 86.07% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8132 | 81.32% |
| Acute Oral Toxicity (c) | III | 0.3722 | 37.22% |
| Estrogen receptor binding | + | 0.7906 | 79.06% |
| Androgen receptor binding | + | 0.7629 | 76.29% |
| Thyroid receptor binding | - | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.7196 | 71.96% |
| Aromatase binding | + | 0.6767 | 67.67% |
| PPAR gamma | + | 0.5908 | 59.08% |
| Honey bee toxicity | - | 0.7120 | 71.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 | 98.97% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.77% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.05% | 82.69% |
| CHEMBL240 | Q12809 | HERG | 92.84% | 89.76% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.03% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.30% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.69% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.27% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.61% | 91.11% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.81% | 89.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 86.18% | 89.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.41% | 91.19% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.33% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.67% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.44% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.03% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.60% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.34% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162950934 |
| LOTUS | LTS0172837 |
| wikiData | Q105168742 |