5-[10,14,16-trihydroxy-13-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
| Internal ID | 5a4c9416-4256-46ed-9c6b-946c3e89d319 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | 5-[10,14,16-trihydroxy-13-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O11/c1-26-10-6-16-17(29(26,37)12-18(31)21(26)15-4-5-20(32)38-14-15)7-11-27(8-2-3-9-28(16,27)36)40-25-24(35)23(34)22(33)19(13-30)39-25/h2,4-5,8,14,16-19,21-25,30-31,33-37H,3,6-7,9-13H2,1H3 |
| InChI Key | GBDZLDHZEXKSOQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O11 |
| Molecular Weight | 564.60 g/mol |
| Exact Mass | 564.25706209 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.32 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-[10,14,16-trihydroxy-13-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9e289c70-8562-11ee-b381-37ab38f5a58d.jpg "2D Structure of 5-[10,14,16-trihydroxy-13-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8749 | 87.49% |
| Caco-2 | - | 0.8886 | 88.86% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7946 | 79.46% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.8582 | 85.82% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8571 | 85.71% |
| BSEP inhibitior | - | 0.4642 | 46.42% |
| P-glycoprotein inhibitior | - | 0.4888 | 48.88% |
| P-glycoprotein substrate | - | 0.6196 | 61.96% |
| CYP3A4 substrate | + | 0.7100 | 71.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8651 | 86.51% |
| CYP3A4 inhibition | - | 0.8414 | 84.14% |
| CYP2C9 inhibition | - | 0.9252 | 92.52% |
| CYP2C19 inhibition | - | 0.8899 | 88.99% |
| CYP2D6 inhibition | - | 0.9266 | 92.66% |
| CYP1A2 inhibition | - | 0.8678 | 86.78% |
| CYP2C8 inhibition | + | 0.6139 | 61.39% |
| CYP inhibitory promiscuity | - | 0.8837 | 88.37% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6114 | 61.14% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9448 | 94.48% |
| Skin irritation | - | 0.6581 | 65.81% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | - | 0.5870 | 58.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7976 | 79.76% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6628 | 66.28% |
| skin sensitisation | - | 0.9070 | 90.70% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6690 | 66.90% |
| Acute Oral Toxicity (c) | I | 0.5190 | 51.90% |
| Estrogen receptor binding | + | 0.8625 | 86.25% |
| Androgen receptor binding | + | 0.7572 | 75.72% |
| Thyroid receptor binding | - | 0.5203 | 52.03% |
| Glucocorticoid receptor binding | + | 0.6453 | 64.53% |
| Aromatase binding | + | 0.6936 | 69.36% |
| PPAR gamma | + | 0.6486 | 64.86% |
| Honey bee toxicity | - | 0.7199 | 71.99% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9764 | 97.64% |
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 | 97.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.67% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.37% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.09% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.44% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.77% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.21% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.90% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.80% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.94% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.36% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.81% | 95.83% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.52% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.04% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.13% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.87% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.16% | 89.67% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.87% | 91.24% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.67% | 96.00% |
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 | 20979895 |
| LOTUS | LTS0093353 |
| wikiData | Q105005800 |