(7,20-Diethyl-19-hydroxy-3,7,11,16,20-pentamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl) acetate
| Internal ID | 79d444ab-f739-40ef-9930-79bf1b69a349 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (7,20-diethyl-19-hydroxy-3,7,11,16,20-pentamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl) acetate |
| SMILES (Canonical) | CCC1(C2CCC3(CC4=CCC5C(C4CCC3C2(CCC1OC(=O)C)C)(CCC(C5(C)CC)O)C)C)C |
| SMILES (Isomeric) | CCC1(C2CCC3(CC4=CCC5C(C4CCC3C2(CCC1OC(=O)C)C)(CCC(C5(C)CC)O)C)C)C |
| InChI | InChI=1S/C34H56O3/c1-9-31(5)26-13-11-23-21-30(4)18-15-27-32(6,10-2)29(37-22(3)35)17-20-34(27,8)25(30)14-12-24(23)33(26,7)19-16-28(31)36/h11,24-29,36H,9-10,12-21H2,1-8H3 |
| InChI Key | OUERPEYAGCXUKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O3 |
| Molecular Weight | 512.80 g/mol |
| Exact Mass | 512.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 8.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (7,20-Diethyl-19-hydroxy-3,7,11,16,20-pentamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/bbc39750-7fb9-11ee-8eb1-272758b17c4e.jpg "2D Structure of (7,20-Diethyl-19-hydroxy-3,7,11,16,20-pentamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6025 | 60.25% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7502 | 75.02% |
| OATP2B1 inhibitior | - | 0.7091 | 70.91% |
| OATP1B1 inhibitior | + | 0.8905 | 89.05% |
| OATP1B3 inhibitior | + | 0.9806 | 98.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.8352 | 83.52% |
| P-glycoprotein inhibitior | + | 0.6323 | 63.23% |
| P-glycoprotein substrate | - | 0.6326 | 63.26% |
| CYP3A4 substrate | + | 0.6816 | 68.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7103 | 71.03% |
| CYP2C9 inhibition | - | 0.7210 | 72.10% |
| CYP2C19 inhibition | - | 0.6256 | 62.56% |
| CYP2D6 inhibition | - | 0.9195 | 91.95% |
| CYP1A2 inhibition | - | 0.8930 | 89.30% |
| CYP2C8 inhibition | + | 0.4723 | 47.23% |
| CYP inhibitory promiscuity | - | 0.7789 | 77.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9843 | 98.43% |
| Carcinogenicity (trinary) | Non-required | 0.5983 | 59.83% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9292 | 92.92% |
| Skin irritation | + | 0.5856 | 58.56% |
| Skin corrosion | - | 0.9567 | 95.67% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7727 | 77.27% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6976 | 69.76% |
| skin sensitisation | - | 0.6604 | 66.04% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5591 | 55.91% |
| Acute Oral Toxicity (c) | III | 0.6665 | 66.65% |
| Estrogen receptor binding | + | 0.7536 | 75.36% |
| Androgen receptor binding | + | 0.6648 | 66.48% |
| Thyroid receptor binding | + | 0.5751 | 57.51% |
| Glucocorticoid receptor binding | + | 0.7687 | 76.87% |
| Aromatase binding | + | 0.6266 | 62.66% |
| PPAR gamma | + | 0.5614 | 56.14% |
| Honey bee toxicity | - | 0.6935 | 69.35% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5550 | 55.50% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 97.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.04% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.15% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.61% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.81% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.32% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.16% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.61% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.34% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.04% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.24% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163011366 |
| LOTUS | LTS0110243 |
| wikiData | Q105200023 |