[6-[2-(2,3-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 973ef170-a7cb-4030-9ff0-ccb272290f7d |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [6-[2-(2,3-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=C(C(=CC=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=C(C(=CC=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C29H36O15/c1-13-21(35)23(37)24(38)29(41-13)44-27-25(39)28(40-10-9-15-3-2-4-17(32)22(15)36)42-19(12-30)26(27)43-20(34)8-6-14-5-7-16(31)18(33)11-14/h2-8,11,13,19,21,23-33,35-39H,9-10,12H2,1H3 |
| InChI Key | OYJCGPXFAUXUJV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O15 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 624.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -1.02 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [6-[2-(2,3-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/402e8ea0-861c-11ee-ac1b-ed0e05aed11b.jpg "2D Structure of [6-[2-(2,3-Dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7512 | 75.12% |
| Caco-2 | - | 0.9039 | 90.39% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.7836 | 78.36% |
| OATP2B1 inhibitior | - | 0.8545 | 85.45% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.9632 | 96.32% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7638 | 76.38% |
| P-glycoprotein inhibitior | - | 0.5581 | 55.81% |
| P-glycoprotein substrate | - | 0.5235 | 52.35% |
| CYP3A4 substrate | + | 0.6735 | 67.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9295 | 92.95% |
| CYP2C9 inhibition | - | 0.7548 | 75.48% |
| CYP2C19 inhibition | - | 0.8660 | 86.60% |
| CYP2D6 inhibition | - | 0.9109 | 91.09% |
| CYP1A2 inhibition | - | 0.8666 | 86.66% |
| CYP2C8 inhibition | + | 0.7363 | 73.63% |
| CYP inhibitory promiscuity | - | 0.7002 | 70.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6737 | 67.37% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9241 | 92.41% |
| Skin irritation | - | 0.8386 | 83.86% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7249 | 72.49% |
| Micronuclear | - | 0.6567 | 65.67% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.9690 | 96.90% |
| Acute Oral Toxicity (c) | III | 0.7702 | 77.02% |
| Estrogen receptor binding | + | 0.7965 | 79.65% |
| Androgen receptor binding | - | 0.5074 | 50.74% |
| Thyroid receptor binding | + | 0.5861 | 58.61% |
| Glucocorticoid receptor binding | + | 0.5904 | 59.04% |
| Aromatase binding | - | 0.4825 | 48.25% |
| PPAR gamma | + | 0.6950 | 69.50% |
| Honey bee toxicity | - | 0.7125 | 71.25% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7970 | 79.70% |
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 | 99.92% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.62% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.42% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.47% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.31% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.64% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 91.14% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.78% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.98% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.24% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.90% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.77% | 99.15% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.78% | 80.78% |
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 | 162901605 |
| LOTUS | LTS0185234 |
| wikiData | Q105203347 |