[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl (E)-3-phenylprop-2-enoate
| Internal ID | ec5f833c-8a1c-4f4e-b750-4882c7669886 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24O12/c29-14-8-13-17(9-15(14)30)39-18-10-16(31)21(25(35)22(18)23(13)33)28-27(37)26(36)24(34)19(40-28)11-38-20(32)7-6-12-4-2-1-3-5-12/h1-10,19,24,26-31,34-37H,11H2/b7-6+/t19-,24-,26+,27-,28+/m1/s1 |
| InChI Key | DOFCBJCNVGLWML-ORPSHABUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H24O12 |
| Molecular Weight | 552.50 g/mol |
| Exact Mass | 552.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 203.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl (E)-3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/8b3cc370-85e1-11ee-9d35-8bbf90461a46.jpg "2D Structure of [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-2-yl]methyl (E)-3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4689 | 46.89% |
| Caco-2 | - | 0.9256 | 92.56% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5846 | 58.46% |
| OATP2B1 inhibitior | - | 0.5393 | 53.93% |
| OATP1B1 inhibitior | + | 0.8547 | 85.47% |
| OATP1B3 inhibitior | + | 0.9635 | 96.35% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5534 | 55.34% |
| P-glycoprotein inhibitior | - | 0.4864 | 48.64% |
| P-glycoprotein substrate | - | 0.7146 | 71.46% |
| CYP3A4 substrate | + | 0.6195 | 61.95% |
| CYP2C9 substrate | - | 0.7966 | 79.66% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8901 | 89.01% |
| CYP2C9 inhibition | - | 0.8448 | 84.48% |
| CYP2C19 inhibition | - | 0.8659 | 86.59% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.9312 | 93.12% |
| CYP2C8 inhibition | + | 0.7557 | 75.57% |
| CYP inhibitory promiscuity | - | 0.7755 | 77.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6770 | 67.70% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8830 | 88.30% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.5691 | 56.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4659 | 46.59% |
| Micronuclear | + | 0.7292 | 72.92% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8777 | 87.77% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9778 | 97.78% |
| Acute Oral Toxicity (c) | III | 0.4048 | 40.48% |
| Estrogen receptor binding | + | 0.7654 | 76.54% |
| Androgen receptor binding | + | 0.7771 | 77.71% |
| Thyroid receptor binding | - | 0.5342 | 53.42% |
| Glucocorticoid receptor binding | + | 0.6918 | 69.18% |
| Aromatase binding | - | 0.4929 | 49.29% |
| PPAR gamma | + | 0.6739 | 67.39% |
| Honey bee toxicity | - | 0.7363 | 73.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9677 | 96.77% |
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 | 99.66% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.13% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.73% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.87% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.57% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.66% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.46% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.87% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.69% | 93.99% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.71% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.17% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.76% | 80.78% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.47% | 83.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.01% | 88.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.66% | 94.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.32% | 89.62% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.10% | 85.31% |
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 | 102089662 |
| LOTUS | LTS0010759 |
| wikiData | Q104985951 |