(E)-3-(4-hydroxy-3-methoxyphenyl)-1-[(1R,2S,4S,5R,6S,10R)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]prop-2-en-1-one
| Internal ID | dd073eed-bf96-4036-991b-7b157955f9a3 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives |
| IUPAC Name | (E)-3-(4-hydroxy-3-methoxyphenyl)-1-[(1R,2S,4S,5R,6S,10R)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]prop-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O12/c1-33-15-8-11(2-4-13(15)28)3-5-14(29)17-12-6-7-34-23(18(12)25(10-27)22(17)37-25)36-24-21(32)20(31)19(30)16(9-26)35-24/h2-8,12,16-24,26-28,30-32H,9-10H2,1H3/b5-3+/t12-,16-,17+,18+,19-,20-,21+,22+,23-,24+,25-/m1/s1 |
| InChI Key | MJBZYCFAANZGIW-IVPZQIAKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O12 |
| Molecular Weight | 522.50 g/mol |
| Exact Mass | 522.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.34 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (E)-3-(4-hydroxy-3-methoxyphenyl)-1-[(1R,2S,4S,5R,6S,10R)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]prop-2-en-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/28c61700-82f6-11ee-90a7-69fe04311edc.jpg "2D Structure of (E)-3-(4-hydroxy-3-methoxyphenyl)-1-[(1R,2S,4S,5R,6S,10R)-2-(hydroxymethyl)-10-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl]prop-2-en-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6435 | 64.35% |
| Caco-2 | - | 0.9050 | 90.50% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5653 | 56.53% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.8306 | 83.06% |
| OATP1B3 inhibitior | + | 0.9676 | 96.76% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6777 | 67.77% |
| P-glycoprotein inhibitior | - | 0.6595 | 65.95% |
| P-glycoprotein substrate | - | 0.5807 | 58.07% |
| CYP3A4 substrate | + | 0.6774 | 67.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8522 | 85.22% |
| CYP3A4 inhibition | - | 0.8901 | 89.01% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.7030 | 70.30% |
| CYP2D6 inhibition | - | 0.8722 | 87.22% |
| CYP1A2 inhibition | - | 0.8509 | 85.09% |
| CYP2C8 inhibition | + | 0.7598 | 75.98% |
| CYP inhibitory promiscuity | - | 0.7046 | 70.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5543 | 55.43% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9438 | 94.38% |
| Skin irritation | - | 0.7812 | 78.12% |
| Skin corrosion | - | 0.9405 | 94.05% |
| Ames mutagenesis | - | 0.6340 | 63.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4497 | 44.97% |
| Micronuclear | + | 0.5433 | 54.33% |
| Hepatotoxicity | - | 0.8250 | 82.50% |
| skin sensitisation | - | 0.7891 | 78.91% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7870 | 78.70% |
| Acute Oral Toxicity (c) | III | 0.5594 | 55.94% |
| Estrogen receptor binding | + | 0.7502 | 75.02% |
| Androgen receptor binding | + | 0.6031 | 60.31% |
| Thyroid receptor binding | + | 0.5270 | 52.70% |
| Glucocorticoid receptor binding | - | 0.4904 | 49.04% |
| Aromatase binding | + | 0.5918 | 59.18% |
| PPAR gamma | + | 0.7194 | 71.94% |
| Honey bee toxicity | - | 0.7905 | 79.05% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.6878 | 68.78% |
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 | 99.77% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.80% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.95% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.96% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.58% | 92.94% |
| CHEMBL3194 | P02766 | Transthyretin | 91.95% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.67% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.91% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.22% | 96.21% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.15% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.13% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.61% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.28% | 95.89% |
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 | 163105039 |
| LOTUS | LTS0157704 |
| wikiData | Q105165341 |