10-Hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one
| Internal ID | 87ef197b-8b81-429e-a145-a9cb80730551 |
| Taxonomy | Lignans, neolignans and related compounds > Lignan glycosides |
| IUPAC Name | 10-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H30O9/c26-13-21-22(29)23(30)24(31)25(34-21)33-19-10-5-15-2-7-17(28)12-16(27)6-1-14-3-8-18(9-4-14)32-20(19)11-15/h3-5,8-11,17,21-26,28-31H,1-2,6-7,12-13H2 |
| InChI Key | ZCLOSPRRESYYGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O9 |
| Molecular Weight | 474.50 g/mol |
| Exact Mass | 474.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10-Hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/d774d7b0-86fb-11ee-ae2d-ad1b85a1fc1f.jpg "2D Structure of 10-Hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6679 | 66.79% |
| Caco-2 | - | 0.8904 | 89.04% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7397 | 73.97% |
| OATP2B1 inhibitior | - | 0.7102 | 71.02% |
| OATP1B1 inhibitior | + | 0.9337 | 93.37% |
| OATP1B3 inhibitior | + | 0.8990 | 89.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9197 | 91.97% |
| P-glycoprotein inhibitior | - | 0.4614 | 46.14% |
| P-glycoprotein substrate | - | 0.8129 | 81.29% |
| CYP3A4 substrate | + | 0.6066 | 60.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8290 | 82.90% |
| CYP3A4 inhibition | - | 0.8923 | 89.23% |
| CYP2C9 inhibition | - | 0.8939 | 89.39% |
| CYP2C19 inhibition | - | 0.8345 | 83.45% |
| CYP2D6 inhibition | - | 0.8633 | 86.33% |
| CYP1A2 inhibition | - | 0.8468 | 84.68% |
| CYP2C8 inhibition | - | 0.6085 | 60.85% |
| CYP inhibitory promiscuity | - | 0.9614 | 96.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7458 | 74.58% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9038 | 90.38% |
| Skin irritation | - | 0.8175 | 81.75% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.6040 | 60.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7787 | 77.87% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7476 | 74.76% |
| skin sensitisation | - | 0.8630 | 86.30% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4517 | 45.17% |
| Acute Oral Toxicity (c) | III | 0.6307 | 63.07% |
| Estrogen receptor binding | + | 0.6796 | 67.96% |
| Androgen receptor binding | + | 0.5772 | 57.72% |
| Thyroid receptor binding | - | 0.5963 | 59.63% |
| Glucocorticoid receptor binding | - | 0.5451 | 54.51% |
| Aromatase binding | + | 0.5462 | 54.62% |
| PPAR gamma | + | 0.5736 | 57.36% |
| Honey bee toxicity | - | 0.8037 | 80.37% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.8439 | 84.39% |
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 | 98.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.99% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.65% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.83% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.39% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.24% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.02% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.86% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.50% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.43% | 94.45% |
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 | 76645320 |
| LOTUS | LTS0139642 |
| wikiData | Q105371243 |