(3R,4S,5R,6R)-2-[(3R,4S,5R)-4,5-dihydroxy-2-[[(2R,3S,4R,7R,8S,9S,10R,13R,14S,17R)-2,3,7-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 7baf10ad-deaa-4b53-993d-9bebc00e7901 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3R,4S,5R,6R)-2-[(3R,4S,5R)-4,5-dihydroxy-2-[[(2R,3S,4R,7R,8S,9S,10R,13R,14S,17R)-2,3,7-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H62O13/c1-17(2)7-6-8-18(3)19-9-10-20-27-21(11-12-37(19,20)4)38(5)14-24(41)28(43)33(22(38)13-23(27)40)50-36-34(29(44)25(42)16-48-36)51-35-32(47)31(46)30(45)26(15-39)49-35/h7,13,18-21,23-36,39-47H,6,8-12,14-16H2,1-5H3/t18-,19-,20+,21+,23+,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35?,36?,37-,38-/m1/s1 |
| InChI Key | BHYZCTLJJWOYHU-KFLDJPOUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C38H62O13 |
| Molecular Weight | 726.90 g/mol |
| Exact Mass | 726.41904203 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of (3R,4S,5R,6R)-2-[(3R,4S,5R)-4,5-dihydroxy-2-[[(2R,3S,4R,7R,8S,9S,10R,13R,14S,17R)-2,3,7-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/da703520-8638-11ee-b0fd-1b6b0a9c8dac.jpg "2D Structure of (3R,4S,5R,6R)-2-[(3R,4S,5R)-4,5-dihydroxy-2-[[(2R,3S,4R,7R,8S,9S,10R,13R,14S,17R)-2,3,7-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.49% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.59% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.08% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.58% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.55% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.23% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.35% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.85% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.93% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.73% | 90.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.58% | 95.83% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.31% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.07% | 94.75% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.47% | 97.93% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.30% | 83.57% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.84% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.60% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.47% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.77% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.84% | 93.10% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.80% | 97.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.76% | 97.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.76% | 95.92% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.72% | 92.62% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.64% | 96.61% |
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 | 100942968 |
| LOTUS | LTS0085771 |
| wikiData | Q104936323 |