[6,16-Dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate
| Internal ID | 4077e16c-00b6-4ddb-99d3-43e58461bbda |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids |
| IUPAC Name | [6,16-dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O10/c1-11-20(29)12(2)23-19-17(9-16(33-22(11)19)14-5-7-15(31-4)8-6-14)34-25-24(32-13(3)28)21(30)18(10-27)35-26(25)36-23/h5-8,16-18,21,24-27,29-30H,9-10H2,1-4H3 |
| InChI Key | RILIBNNLUUUUJS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O10 |
| Molecular Weight | 502.50 g/mol |
| Exact Mass | 502.18389715 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [6,16-Dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5de99ba0-8724-11ee-98f3-ade932e187f2.jpg "2D Structure of [6,16-Dihydroxy-5-(hydroxymethyl)-12-(4-methoxyphenyl)-15,17-dimethyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-trien-7-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8364 | 83.64% |
| Caco-2 | - | 0.7635 | 76.35% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5589 | 55.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7469 | 74.69% |
| OATP1B3 inhibitior | - | 0.2665 | 26.65% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7626 | 76.26% |
| P-glycoprotein inhibitior | + | 0.6488 | 64.88% |
| P-glycoprotein substrate | - | 0.6363 | 63.63% |
| CYP3A4 substrate | + | 0.6695 | 66.95% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8136 | 81.36% |
| CYP3A4 inhibition | - | 0.8552 | 85.52% |
| CYP2C9 inhibition | - | 0.8664 | 86.64% |
| CYP2C19 inhibition | - | 0.8798 | 87.98% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.9371 | 93.71% |
| CYP2C8 inhibition | - | 0.5625 | 56.25% |
| CYP inhibitory promiscuity | - | 0.6452 | 64.52% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7206 | 72.06% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9374 | 93.74% |
| Skin irritation | - | 0.8322 | 83.22% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6988 | 69.88% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.6035 | 60.35% |
| skin sensitisation | - | 0.9196 | 91.96% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7491 | 74.91% |
| Acute Oral Toxicity (c) | III | 0.5966 | 59.66% |
| Estrogen receptor binding | + | 0.8469 | 84.69% |
| Androgen receptor binding | + | 0.6652 | 66.52% |
| Thyroid receptor binding | + | 0.6523 | 65.23% |
| Glucocorticoid receptor binding | + | 0.7738 | 77.38% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6423 | 64.23% |
| Honey bee toxicity | - | 0.7954 | 79.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7378 | 73.78% |
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 | 98.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.31% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.19% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.75% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.55% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.50% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.22% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.60% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.58% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.73% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.56% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.70% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.57% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.95% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73019635 |
| LOTUS | LTS0104189 |
| wikiData | Q105236946 |