(2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid
| Internal ID | 0d776c80-fac8-4cce-9f51-2709b8773fc3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Bufanolides and derivatives |
| IUPAC Name | (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H57N3O10/c1-25(45)53-33-21-41(51)31-13-12-27-19-29(15-17-39(27,2)30(31)16-18-40(41,3)37(33)26-11-14-35(47)52-23-26)54-36(48)10-8-6-5-7-9-34(46)43-32(38(49)50)20-28-22-44(4)24-42-28/h11,14,22-24,27,29-33,37,51H,5-10,12-13,15-21H2,1-4H3,(H,43,46)(H,49,50)/t27-,29+,30+,31-,32+,33+,37+,39+,40-,41+/m1/s1 |
| InChI Key | FWWLNRITDBPSAX-POSHBYOGSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H57N3O10 |
| Molecular Weight | 751.90 g/mol |
| Exact Mass | 751.40439502 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.22 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a1e9f750-863f-11ee-a15c-9160e2d46931.jpg "2D Structure of (2S)-2-[[8-[[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-8-oxooctanoyl]amino]-3-(1-methylimidazol-4-yl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8584 | 85.84% |
| Caco-2 | - | 0.8543 | 85.43% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4722 | 47.22% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.8235 | 82.35% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.8646 | 86.46% |
| OCT2 inhibitior | - | 0.8133 | 81.33% |
| BSEP inhibitior | + | 0.9654 | 96.54% |
| P-glycoprotein inhibitior | + | 0.7637 | 76.37% |
| P-glycoprotein substrate | + | 0.7130 | 71.30% |
| CYP3A4 substrate | + | 0.7592 | 75.92% |
| CYP2C9 substrate | - | 0.6100 | 61.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | + | 0.5269 | 52.69% |
| CYP2C9 inhibition | - | 0.6471 | 64.71% |
| CYP2C19 inhibition | - | 0.7323 | 73.23% |
| CYP2D6 inhibition | - | 0.8346 | 83.46% |
| CYP1A2 inhibition | - | 0.7974 | 79.74% |
| CYP2C8 inhibition | + | 0.7512 | 75.12% |
| CYP inhibitory promiscuity | - | 0.7019 | 70.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.7921 | 79.21% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4846 | 48.46% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6751 | 67.51% |
| skin sensitisation | - | 0.8956 | 89.56% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8619 | 86.19% |
| Acute Oral Toxicity (c) | III | 0.5925 | 59.25% |
| Estrogen receptor binding | + | 0.8291 | 82.91% |
| Androgen receptor binding | + | 0.7586 | 75.86% |
| Thyroid receptor binding | + | 0.5273 | 52.73% |
| Glucocorticoid receptor binding | + | 0.6819 | 68.19% |
| Aromatase binding | + | 0.6602 | 66.02% |
| PPAR gamma | + | 0.7149 | 71.49% |
| Honey bee toxicity | - | 0.6949 | 69.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6024 | 60.24% |
| Fish aquatic toxicity | + | 0.9423 | 94.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.92% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.58% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.45% | 95.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.78% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.35% | 99.17% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.67% | 92.97% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.47% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.30% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.99% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.47% | 95.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 90.33% | 96.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.59% | 94.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.06% | 92.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.72% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.52% | 95.89% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.06% | 88.42% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.89% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.67% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.38% | 96.00% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.52% | 89.44% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.68% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.46% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.62% | 94.45% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.37% | 97.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.28% | 97.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.65% | 93.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.57% | 93.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 82.27% | 85.49% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.14% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.10% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.73% | 90.08% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.69% | 95.71% |
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 | 162851290 |
| LOTUS | LTS0246624 |
| wikiData | Q105003648 |