3-[4-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-2-methyl-N-(2,3,5,6-tetrahydroxy-4-methoxycyclohexyl)prop-2-enamide
| Internal ID | 20c21aff-429f-48a7-900d-2adc3da6734c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[4-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-2-methyl-N-(2,3,5,6-tetrahydroxy-4-methoxycyclohexyl)prop-2-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H33NO12/c1-8(22(33)24-13-14(27)16(29)21(34-3)17(30)15(13)28)6-10-4-5-12(11(26)7-10)35-23-19(32)18(31)20(36-23)9(2)25/h4-7,9,13-21,23,25-32H,1-3H3,(H,24,33) |
| InChI Key | HGGFSJSFAIZTED-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H33NO12 |
| Molecular Weight | 515.50 g/mol |
| Exact Mass | 515.20027549 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -3.04 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[4-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-2-methyl-N-(2,3,5,6-tetrahydroxy-4-methoxycyclohexyl)prop-2-enamide](https://plantaedb.com/storage/docs/compounds/2023/11/e67554d0-8640-11ee-92c9-cf11310fe311.jpg "2D Structure of 3-[4-[3,4-dihydroxy-5-(1-hydroxyethyl)oxolan-2-yl]oxy-3-hydroxyphenyl]-2-methyl-N-(2,3,5,6-tetrahydroxy-4-methoxycyclohexyl)prop-2-enamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7779 | 77.79% |
| Caco-2 | - | 0.8661 | 86.61% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4962 | 49.62% |
| OATP2B1 inhibitior | - | 0.8499 | 84.99% |
| OATP1B1 inhibitior | + | 0.9156 | 91.56% |
| OATP1B3 inhibitior | + | 0.9397 | 93.97% |
| MATE1 inhibitior | - | 0.8654 | 86.54% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9020 | 90.20% |
| P-glycoprotein inhibitior | - | 0.6336 | 63.36% |
| P-glycoprotein substrate | - | 0.6131 | 61.31% |
| CYP3A4 substrate | + | 0.6035 | 60.35% |
| CYP2C9 substrate | - | 0.8068 | 80.68% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.7526 | 75.26% |
| CYP2D6 inhibition | - | 0.8548 | 85.48% |
| CYP1A2 inhibition | - | 0.7902 | 79.02% |
| CYP2C8 inhibition | - | 0.5621 | 56.21% |
| CYP inhibitory promiscuity | + | 0.7137 | 71.37% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8611 | 86.11% |
| Carcinogenicity (trinary) | Non-required | 0.5197 | 51.97% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9178 | 91.78% |
| Skin irritation | - | 0.8251 | 82.51% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3636 | 36.36% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8466 | 84.66% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7081 | 70.81% |
| Acute Oral Toxicity (c) | III | 0.5882 | 58.82% |
| Estrogen receptor binding | + | 0.6051 | 60.51% |
| Androgen receptor binding | - | 0.6669 | 66.69% |
| Thyroid receptor binding | + | 0.5929 | 59.29% |
| Glucocorticoid receptor binding | + | 0.5800 | 58.00% |
| Aromatase binding | + | 0.5272 | 52.72% |
| PPAR gamma | + | 0.5886 | 58.86% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9143 | 91.43% |
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 | 99.03% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.38% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.95% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.84% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.19% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.38% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.84% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.08% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.23% | 99.15% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.68% | 83.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.49% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.17% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76011779 |
| LOTUS | LTS0247130 |
| wikiData | Q104167822 |