2-[[9-(3,4-dihydroxyphenyl)-2,3,5-trihydroxy-6,7-dihydro-5H-benzo[7]annulen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 9599eccc-c012-429e-84ab-e54de2e9d668 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-[[9-(3,4-dihydroxyphenyl)-2,3,5-trihydroxy-6,7-dihydro-5H-benzo[7]annulen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1C=C(C2=CC(=C(C=C2C(C1OC3C(C(C(C(O3)CO)O)O)O)O)O)O)C4=CC(=C(C=C4)O)O |
| SMILES (Isomeric) | C1C=C(C2=CC(=C(C=C2C(C1OC3C(C(C(C(O3)CO)O)O)O)O)O)O)C4=CC(=C(C=C4)O)O |
| InChI | InChI=1S/C23H26O11/c24-8-18-20(30)21(31)22(32)23(34-18)33-17-4-2-10(9-1-3-13(25)14(26)5-9)11-6-15(27)16(28)7-12(11)19(17)29/h1-3,5-7,17-32H,4,8H2 |
| InChI Key | GNVCAVGOJWFZOD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O11 |
| Molecular Weight | 478.40 g/mol |
| Exact Mass | 478.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[[9-(3,4-dihydroxyphenyl)-2,3,5-trihydroxy-6,7-dihydro-5H-benzo[7]annulen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a4b3a5f0-8658-11ee-8bd7-c7eba924ace0.jpg "2D Structure of 2-[[9-(3,4-dihydroxyphenyl)-2,3,5-trihydroxy-6,7-dihydro-5H-benzo[7]annulen-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6969 | 69.69% |
| Caco-2 | - | 0.9191 | 91.91% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.4955 | 49.55% |
| OATP2B1 inhibitior | + | 0.5738 | 57.38% |
| OATP1B1 inhibitior | + | 0.9034 | 90.34% |
| OATP1B3 inhibitior | + | 0.9551 | 95.51% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6314 | 63.14% |
| P-glycoprotein inhibitior | - | 0.7261 | 72.61% |
| P-glycoprotein substrate | - | 0.8271 | 82.71% |
| CYP3A4 substrate | + | 0.6010 | 60.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7951 | 79.51% |
| CYP3A4 inhibition | - | 0.8620 | 86.20% |
| CYP2C9 inhibition | - | 0.7524 | 75.24% |
| CYP2C19 inhibition | - | 0.5888 | 58.88% |
| CYP2D6 inhibition | - | 0.8475 | 84.75% |
| CYP1A2 inhibition | - | 0.7418 | 74.18% |
| CYP2C8 inhibition | + | 0.7021 | 70.21% |
| CYP inhibitory promiscuity | + | 0.6066 | 60.66% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6960 | 69.60% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.8604 | 86.04% |
| Skin irritation | - | 0.7942 | 79.42% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7633 | 76.33% |
| Micronuclear | + | 0.6259 | 62.59% |
| Hepatotoxicity | - | 0.7498 | 74.98% |
| skin sensitisation | - | 0.8305 | 83.05% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8465 | 84.65% |
| Acute Oral Toxicity (c) | III | 0.3956 | 39.56% |
| Estrogen receptor binding | + | 0.6687 | 66.87% |
| Androgen receptor binding | + | 0.6155 | 61.55% |
| Thyroid receptor binding | + | 0.6451 | 64.51% |
| Glucocorticoid receptor binding | - | 0.5503 | 55.03% |
| Aromatase binding | + | 0.5414 | 54.14% |
| PPAR gamma | + | 0.6891 | 68.91% |
| Honey bee toxicity | - | 0.7222 | 72.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9440 | 94.40% |
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 | 99.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.34% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.61% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.18% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.22% | 86.92% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.04% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.32% | 94.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.55% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.70% | 94.73% |
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 | 76511855 |
| LOTUS | LTS0007948 |
| wikiData | Q105013370 |