Pouoside F
| Internal ID | 192b94d8-3e9a-4155-8cc6-fda79200ab5e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,2S,4S)-2-[(3E,6R,7E,9S)-6,9-dihydroxy-3,8-dimethyl-10-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dienyl]-1,3,3-trimethyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62O11/c1-21(10-13-25(41)18-23(3)27(42)19-26-22(2)12-15-30(43)36(26,5)6)11-14-29-37(7,8)31(16-17-38(29,9)49-24(4)40)48-35-34(46)33(45)32(44)28(20-39)47-35/h10,12,18,25-29,31-35,39,41-42,44-46H,11,13-17,19-20H2,1-9H3/b21-10+,23-18+/t25-,26-,27+,28-,29+,31+,32+,33+,34-,35+,38+/m1/s1 |
| InChI Key | UTJMKVZEGKMOAS-GOOAQDMLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C38H62O11 |
| Molecular Weight | 694.90 g/mol |
| Exact Mass | 694.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 13 |
| CHEBI:69152 |
| CHEMBL1927957 |
| Q27137491 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6559 | 65.59% |
| Caco-2 | - | 0.8554 | 85.54% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.8983 | 89.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8308 | 83.08% |
| OATP1B3 inhibitior | + | 0.7934 | 79.34% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | + | 0.5182 | 51.82% |
| BSEP inhibitior | + | 0.8656 | 86.56% |
| P-glycoprotein inhibitior | + | 0.7491 | 74.91% |
| P-glycoprotein substrate | + | 0.5395 | 53.95% |
| CYP3A4 substrate | + | 0.7162 | 71.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8905 | 89.05% |
| CYP3A4 inhibition | - | 0.7566 | 75.66% |
| CYP2C9 inhibition | - | 0.7714 | 77.14% |
| CYP2C19 inhibition | - | 0.8540 | 85.40% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.8600 | 86.00% |
| CYP2C8 inhibition | + | 0.7152 | 71.52% |
| CYP inhibitory promiscuity | - | 0.9538 | 95.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7413 | 74.13% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9163 | 91.63% |
| Skin irritation | - | 0.6322 | 63.22% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4599 | 45.99% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.7196 | 71.96% |
| skin sensitisation | - | 0.8684 | 86.84% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6006 | 60.06% |
| Acute Oral Toxicity (c) | III | 0.6948 | 69.48% |
| Estrogen receptor binding | + | 0.7684 | 76.84% |
| Androgen receptor binding | + | 0.6593 | 65.93% |
| Thyroid receptor binding | - | 0.5223 | 52.23% |
| Glucocorticoid receptor binding | + | 0.7061 | 70.61% |
| Aromatase binding | + | 0.6796 | 67.96% |
| PPAR gamma | + | 0.7332 | 73.32% |
| Honey bee toxicity | - | 0.6693 | 66.93% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9643 | 96.43% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.03% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.45% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.54% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.75% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.17% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.39% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.76% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.48% | 92.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.88% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.29% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.41% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.08% | 91.24% |
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 | 56926499 |
| LOTUS | LTS0060342 |
| wikiData | Q27137491 |