alpha-L-Galactopyranoside, (3beta,4beta,5beta)-3-hydroxypregn-20-en-4-yl 6-deoxy-3-O-methyl-, 2-acetate
| Internal ID | e253228f-ae70-4e3d-a037-fdda08df1df4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(2S,3S,4R,5R,6S)-2-[[(3S,4R,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O7/c1-7-18-8-10-20-19-9-11-22-25(23(32)13-15-30(22,5)21(19)12-14-29(18,20)4)37-28-27(36-17(3)31)26(34-6)24(33)16(2)35-28/h7,16,18-28,32-33H,1,8-15H2,2-6H3/t16-,18-,19-,20-,21-,22+,23-,24+,25+,26+,27-,28-,29+,30+/m0/s1 |
| InChI Key | GKECJXKITDFENW-IPYAJTQTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O7 |
| Molecular Weight | 520.70 g/mol |
| Exact Mass | 520.34000387 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.24 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| RefChem:915534 |
| ((2S,3S,4R,5R,6S)-2-(((3S,4R,5S,8S,10R,13R,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-4-yl)oxy)-5-hydroxy-4-methoxy-6-methyloxan-3-yl) acetate |
| ((2S,3S,4R,5R,6S)-2-(((3S,4R,5S,8S,9S,10R,13R,14S,17R)-17-ethenyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-4-yl)oxy)-5-hydroxy-4-methoxy-6-methyloxan-3-yl) acetate |
| 141544-59-4 |
| 4-O-(2-O-Acetyldigitalopyranosyl)-5-pregn-20-en-3-ol |
| alpha-L-Galactopyranoside, (3beta,4beta,5beta)-3-hydroxypregn-20-en-4-yl 6-deoxy-3-O-methyl-, 2-acetate |
| CHEMBL500052 |
| SCHEMBL30724492 |
| CHEBI:66356 |
| Q27134903 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9502 | 95.02% |
| Caco-2 | - | 0.7775 | 77.75% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6113 | 61.13% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.8490 | 84.90% |
| OATP1B3 inhibitior | - | 0.2202 | 22.02% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | - | 0.6199 | 61.99% |
| P-glycoprotein inhibitior | + | 0.5790 | 57.90% |
| P-glycoprotein substrate | - | 0.7225 | 72.25% |
| CYP3A4 substrate | + | 0.7409 | 74.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.6957 | 69.57% |
| CYP2C9 inhibition | - | 0.8937 | 89.37% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.9591 | 95.91% |
| CYP1A2 inhibition | - | 0.6219 | 62.19% |
| CYP2C8 inhibition | - | 0.6171 | 61.71% |
| CYP inhibitory promiscuity | - | 0.9675 | 96.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6519 | 65.19% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9363 | 93.63% |
| Skin irritation | + | 0.5461 | 54.61% |
| Skin corrosion | - | 0.9182 | 91.82% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6706 | 67.06% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.8751 | 87.51% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7624 | 76.24% |
| Acute Oral Toxicity (c) | I | 0.4389 | 43.89% |
| Estrogen receptor binding | + | 0.7387 | 73.87% |
| Androgen receptor binding | + | 0.6477 | 64.77% |
| Thyroid receptor binding | - | 0.4898 | 48.98% |
| Glucocorticoid receptor binding | + | 0.6808 | 68.08% |
| Aromatase binding | + | 0.6745 | 67.45% |
| PPAR gamma | + | 0.5762 | 57.62% |
| Honey bee toxicity | - | 0.5086 | 50.86% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9653 | 96.53% |
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 | 97.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.72% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.35% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.32% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.79% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.57% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.22% | 89.00% |
| CHEMBL204 | P00734 | Thrombin | 85.99% | 96.01% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.23% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.61% | 96.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.03% | 91.07% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.24% | 95.36% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.19% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.26% | 92.94% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.04% | 95.58% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.29% | 97.28% |
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 | 44576159 |
| LOTUS | LTS0119277 |
| wikiData | Q27134903 |