(1R,3R,4S)-1,3-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromene-4,8,10-triol
| Internal ID | 1705a461-7f89-4d5d-beb9-f3c33a5a5e44 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (1R,3R,4S)-1,3-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromene-4,8,10-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O10/c1-7-15-11(16(24)8(2)29-7)3-9-4-13(12(23)5-10(9)17(15)25)30-21-20(28)19(27)18(26)14(6-22)31-21/h3-5,7-8,14,16,18-28H,6H2,1-2H3/t7-,8-,14-,16-,18-,19+,20-,21-/m1/s1 |
| InChI Key | DFFBYIMWTMFSPM-QASFATACSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O10 |
| Molecular Weight | 438.40 g/mol |
| Exact Mass | 438.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.06 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,3R,4S)-1,3-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromene-4,8,10-triol](https://plantaedb.com/storage/docs/compounds/2023/11/66a9da00-8634-11ee-9c6a-993133f1dc7d.jpg "2D Structure of (1R,3R,4S)-1,3-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-1H-benzo[g]isochromene-4,8,10-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6685 | 66.85% |
| Caco-2 | - | 0.8324 | 83.24% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5723 | 57.23% |
| OATP2B1 inhibitior | - | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.8305 | 83.05% |
| OATP1B3 inhibitior | + | 0.9640 | 96.40% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9197 | 91.97% |
| P-glycoprotein inhibitior | - | 0.8149 | 81.49% |
| P-glycoprotein substrate | - | 0.7084 | 70.84% |
| CYP3A4 substrate | + | 0.5782 | 57.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8111 | 81.11% |
| CYP3A4 inhibition | - | 0.9367 | 93.67% |
| CYP2C9 inhibition | - | 0.9294 | 92.94% |
| CYP2C19 inhibition | - | 0.8914 | 89.14% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.8351 | 83.51% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7755 | 77.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6879 | 68.79% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8749 | 87.49% |
| Skin irritation | - | 0.8397 | 83.97% |
| Skin corrosion | - | 0.9624 | 96.24% |
| Ames mutagenesis | - | 0.5491 | 54.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3953 | 39.53% |
| Micronuclear | + | 0.5759 | 57.59% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9089 | 90.89% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.9014 | 90.14% |
| Acute Oral Toxicity (c) | III | 0.6318 | 63.18% |
| Estrogen receptor binding | + | 0.6117 | 61.17% |
| Androgen receptor binding | - | 0.5106 | 51.06% |
| Thyroid receptor binding | + | 0.5936 | 59.36% |
| Glucocorticoid receptor binding | + | 0.6311 | 63.11% |
| Aromatase binding | + | 0.6422 | 64.22% |
| PPAR gamma | - | 0.6326 | 63.26% |
| Honey bee toxicity | - | 0.8430 | 84.30% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| Fish aquatic toxicity | + | 0.7643 | 76.43% |
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 | 99.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.30% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.11% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.13% | 89.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.81% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.70% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.61% | 86.92% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.58% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.30% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.76% | 92.62% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.33% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.09% | 86.33% |
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 | 9980555 |
| LOTUS | LTS0241022 |
| wikiData | Q104977831 |