Pterosin D 3-O-glucoside
| Internal ID | 31d6a57c-039e-47d9-8ed1-9afbdd702f71 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (3R)-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2OC3C(C(C(C(O3)CO)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1CCO)C)C(=O)C([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)(C)C |
| InChI | InChI=1S/C21H30O8/c1-9-7-12-14(10(2)11(9)5-6-22)18(27)21(3,4)19(12)29-20-17(26)16(25)15(24)13(8-23)28-20/h7,13,15-17,19-20,22-26H,5-6,8H2,1-4H3/t13-,15-,16+,17-,19-,20+/m1/s1 |
| InChI Key | WGTDJCXEVHBDAH-UMYDBDEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O8 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.08 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| Pterosin D 3-O-glucoside |
| (3R)-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one |
| PterosinD3-O-glucoside |
| AKOS040762574 |
| (3R)-Pterosin D 3-O--D-glucopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7042 | 70.42% |
| Caco-2 | - | 0.7720 | 77.20% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6988 | 69.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7522 | 75.22% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5647 | 56.47% |
| P-glycoprotein inhibitior | - | 0.7217 | 72.17% |
| P-glycoprotein substrate | - | 0.8295 | 82.95% |
| CYP3A4 substrate | + | 0.6131 | 61.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8410 | 84.10% |
| CYP3A4 inhibition | - | 0.9157 | 91.57% |
| CYP2C9 inhibition | - | 0.8391 | 83.91% |
| CYP2C19 inhibition | - | 0.8779 | 87.79% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.6624 | 66.24% |
| CYP2C8 inhibition | + | 0.5087 | 50.87% |
| CYP inhibitory promiscuity | - | 0.9170 | 91.70% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6928 | 69.28% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9263 | 92.63% |
| Skin irritation | - | 0.7455 | 74.55% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4170 | 41.70% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8948 | 89.48% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5836 | 58.36% |
| Acute Oral Toxicity (c) | III | 0.6016 | 60.16% |
| Estrogen receptor binding | + | 0.7180 | 71.80% |
| Androgen receptor binding | - | 0.4862 | 48.62% |
| Thyroid receptor binding | + | 0.5331 | 53.31% |
| Glucocorticoid receptor binding | + | 0.6820 | 68.20% |
| Aromatase binding | + | 0.5479 | 54.79% |
| PPAR gamma | + | 0.5646 | 56.46% |
| Honey bee toxicity | - | 0.8108 | 81.08% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6850 | 68.50% |
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 | 98.42% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.63% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.28% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.83% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.38% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.46% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.31% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.22% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.75% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.33% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.63% | 96.21% |
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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| PubChem | 21670079 |
| NPASS | NPC74113 |
| LOTUS | LTS0004050 |
| wikiData | Q105304917 |