[4,5-Dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate
| Internal ID | 8c856749-a23a-4e31-8111-5f076d6dba60 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones |
| IUPAC Name | [4,5-dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H24O12/c29-11-19-27(40-20(33)7-6-12-4-2-1-3-5-12)25(36)26(37)28(39-19)21-16(32)10-18-22(24(21)35)23(34)13-8-14(30)15(31)9-17(13)38-18/h1-10,19,25-32,35-37H,11H2 |
| InChI Key | GGDCQCYWAMAMQR-UHFFFAOYSA-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 [4,5-Dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d19cfe30-854a-11ee-9c2b-814c750f0e84.jpg "2D Structure of [4,5-Dihydroxy-2-(hydroxymethyl)-6-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)oxan-3-yl] 3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.9239 | 92.39% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5534 | 55.34% |
| OATP2B1 inhibitior | - | 0.5411 | 54.11% |
| OATP1B1 inhibitior | + | 0.8613 | 86.13% |
| OATP1B3 inhibitior | + | 0.9697 | 96.97% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6326 | 63.26% |
| P-glycoprotein inhibitior | + | 0.5804 | 58.04% |
| P-glycoprotein substrate | - | 0.6435 | 64.35% |
| CYP3A4 substrate | + | 0.6301 | 63.01% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.7938 | 79.38% |
| CYP2C9 inhibition | - | 0.8104 | 81.04% |
| CYP2C19 inhibition | - | 0.8914 | 89.14% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.9294 | 92.94% |
| CYP2C8 inhibition | + | 0.7119 | 71.19% |
| CYP inhibitory promiscuity | - | 0.6677 | 66.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7020 | 70.20% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8698 | 86.98% |
| Skin irritation | - | 0.8116 | 81.16% |
| Skin corrosion | - | 0.9574 | 95.74% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4552 | 45.52% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8644 | 86.44% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.9714 | 97.14% |
| Acute Oral Toxicity (c) | III | 0.3914 | 39.14% |
| Estrogen receptor binding | + | 0.7632 | 76.32% |
| Androgen receptor binding | + | 0.7695 | 76.95% |
| Thyroid receptor binding | - | 0.5627 | 56.27% |
| Glucocorticoid receptor binding | + | 0.6712 | 67.12% |
| Aromatase binding | - | 0.4842 | 48.42% |
| PPAR gamma | + | 0.6655 | 66.55% |
| Honey bee toxicity | - | 0.6898 | 68.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9375 | 93.75% |
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% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.41% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.04% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.32% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.78% | 86.33% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.10% | 93.99% |
| CHEMBL3194 | P02766 | Transthyretin | 88.97% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.83% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.39% | 96.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 86.94% | 88.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.49% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.86% | 94.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.06% | 83.82% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.84% | 92.67% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.42% | 94.23% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.01% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.85% | 97.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.23% | 83.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.01% | 80.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162928169 |
| LOTUS | LTS0267635 |
| wikiData | Q105007961 |