24-alpha-D-glucosyl-(-)-terpestacin
| Internal ID | a241f909-4caa-47e4-8be4-370fb1056f45 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (1R,3E,5S,8Z,12E,15S)-5,17-dihydroxy-4,8,12,15-tetramethyl-18-[(2S)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]bicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H48O9/c1-17-7-6-8-18(2)13-14-31(5)21(11-10-19(3)22(33)12-9-17)24(26(35)29(31)38)20(4)16-39-30-28(37)27(36)25(34)23(15-32)40-30/h7,10,13,20-23,25,27-28,30,32-37H,6,8-9,11-12,14-16H2,1-5H3/b17-7-,18-13+,19-10+/t20-,21-,22+,23-,25-,27+,28-,30+,31+/m1/s1 |
| InChI Key | RVSWMQVCYJCHMC-DAUADZTISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O9 |
| Molecular Weight | 564.70 g/mol |
| Exact Mass | 564.32983310 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6038 | 60.38% |
| Caco-2 | - | 0.8222 | 82.22% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7881 | 78.81% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | + | 0.8937 | 89.37% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.6276 | 62.76% |
| BSEP inhibitior | + | 0.8507 | 85.07% |
| P-glycoprotein inhibitior | + | 0.5735 | 57.35% |
| P-glycoprotein substrate | - | 0.6477 | 64.77% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8810 | 88.10% |
| CYP3A4 inhibition | - | 0.9433 | 94.33% |
| CYP2C9 inhibition | - | 0.8766 | 87.66% |
| CYP2C19 inhibition | - | 0.8773 | 87.73% |
| CYP2D6 inhibition | - | 0.9433 | 94.33% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.9691 | 96.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7035 | 70.35% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9446 | 94.46% |
| Skin irritation | - | 0.5801 | 58.01% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7053 | 70.53% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7473 | 74.73% |
| skin sensitisation | - | 0.9052 | 90.52% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7149 | 71.49% |
| Acute Oral Toxicity (c) | III | 0.3919 | 39.19% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.6033 | 60.33% |
| Thyroid receptor binding | - | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | + | 0.6739 | 67.39% |
| Aromatase binding | + | 0.6583 | 65.83% |
| PPAR gamma | + | 0.5419 | 54.19% |
| Honey bee toxicity | - | 0.7472 | 74.72% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8642 | 86.42% |
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 | 99.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.92% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.29% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.43% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.77% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.70% | 94.73% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.33% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.77% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.03% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.68% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.24% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.17% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.77% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.20% | 92.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.11% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.92% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.83% | 96.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.47% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.68% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.73% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.02% | 90.71% |
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 | 139587742 |
| LOTUS | LTS0238129 |
| wikiData | Q77573089 |