2-[(1R,5R)-2-(hydroxymethyl)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl]ethyl 4-hydroxybenzoate
| Internal ID | c56202d4-376d-4601-a485-9ee84254e6c7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 2-[(1R,5R)-2-(hydroxymethyl)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl]ethyl 4-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O10/c1-11-8-16(31-22-20(28)19(27)18(26)17(10-24)32-22)14(15(11)9-23)6-7-30-21(29)12-2-4-13(25)5-3-12/h2-5,14,16-20,22-28H,6-10H2,1H3/t14-,16-,17-,18-,19+,20-,22-/m1/s1 |
| InChI Key | FVEWFIHDICYCAS-CQYDVNOOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H30O10 |
| Molecular Weight | 454.50 g/mol |
| Exact Mass | 454.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.55 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[(1R,5R)-2-(hydroxymethyl)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl]ethyl 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e25cc360-8504-11ee-9268-5b662e283e8d.jpg "2D Structure of 2-[(1R,5R)-2-(hydroxymethyl)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopent-2-en-1-yl]ethyl 4-hydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6566 | 65.66% |
| Caco-2 | - | 0.8567 | 85.67% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.9143 | 91.43% |
| Subcellular localzation | Mitochondria | 0.8431 | 84.31% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8181 | 81.81% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6135 | 61.35% |
| P-glycoprotein inhibitior | - | 0.7304 | 73.04% |
| P-glycoprotein substrate | - | 0.7392 | 73.92% |
| CYP3A4 substrate | + | 0.6316 | 63.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.8340 | 83.40% |
| CYP2C9 inhibition | - | 0.8278 | 82.78% |
| CYP2C19 inhibition | - | 0.6325 | 63.25% |
| CYP2D6 inhibition | - | 0.8470 | 84.70% |
| CYP1A2 inhibition | - | 0.6443 | 64.43% |
| CYP2C8 inhibition | + | 0.6713 | 67.13% |
| CYP inhibitory promiscuity | - | 0.6509 | 65.09% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7141 | 71.41% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.9407 | 94.07% |
| Skin irritation | - | 0.7424 | 74.24% |
| Skin corrosion | - | 0.9563 | 95.63% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5425 | 54.25% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5656 | 56.56% |
| Acute Oral Toxicity (c) | III | 0.5492 | 54.92% |
| Estrogen receptor binding | + | 0.7654 | 76.54% |
| Androgen receptor binding | + | 0.7316 | 73.16% |
| Thyroid receptor binding | - | 0.5128 | 51.28% |
| Glucocorticoid receptor binding | - | 0.6040 | 60.40% |
| Aromatase binding | + | 0.5876 | 58.76% |
| PPAR gamma | + | 0.6568 | 65.68% |
| Honey bee toxicity | - | 0.8510 | 85.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6450 | 64.50% |
| Fish aquatic toxicity | + | 0.9837 | 98.37% |
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 | 94.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.30% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.07% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.69% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.14% | 99.17% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.17% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.90% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.26% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.65% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.98% | 85.00% |
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 | 21580489 |
| LOTUS | LTS0034310 |
| wikiData | Q105002341 |