(3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol
| Internal ID | 9747026a-9b3f-48b3-8400-f1103ab0b0d8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H64O13/c1-18(2)27(50-35-32(30(45)26(43)17-49-35)51-34-31(47-6)29(44)25(42)16-48-34)8-7-19(3)21-14-23(40)33-37(21,5)12-10-28-36(4)11-9-20(39)13-22(36)24(41)15-38(28,33)46/h7-8,18-35,39-46H,9-17H2,1-6H3/b8-7+/t19-,20+,21-,22-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+/m1/s1 |
| InChI Key | YENSMNGJRGSIOD-ODTDXBLBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H64O13 |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.43469209 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/92419010-8713-11ee-aa70-d359f9d1c32f.jpg "2D Structure of (3S,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R)-5-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.47% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 98.94% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.39% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.16% | 95.58% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.54% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.60% | 96.77% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.15% | 85.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.05% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.88% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.65% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.60% | 91.03% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.51% | 91.07% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.16% | 97.93% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.12% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.62% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.98% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.96% | 82.69% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.73% | 92.88% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.49% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.70% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.59% | 95.71% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 85.16% | 95.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 83.49% | 99.35% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.21% | 83.10% |
| CHEMBL240 | Q12809 | HERG | 82.80% | 89.76% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 82.42% | 99.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.32% | 98.10% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.26% | 89.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.18% | 96.47% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.81% | 96.25% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.69% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.66% | 98.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.40% | 99.18% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.40% | 92.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.11% | 92.78% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.07% | 100.00% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162871477 |
| LOTUS | LTS0137773 |
| wikiData | Q105347321 |