(2R,3R,4S,5S,6R)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Internal ID | b74dbff1-cbaf-452d-95a6-1ff2a1ec336b |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
SMILES (Canonical) | CC(C1C(CC2C1(CCC3C2CC=C4C3(C(CC(C4)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)C(CC=C(C)C)O |
SMILES (Isomeric) | C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3([C@@H](C[C@@H](C4)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[C@H](CC=C(C)C)O |
InChI | InChI=1S/C39H64O14/c1-17(2)6-9-24(43)18(3)29-25(50-36-34(48)32(46)30(44)26(15-40)51-36)14-23-21-8-7-19-12-20(42)13-28(39(19,5)22(21)10-11-38(23,29)4)53-37-35(49)33(47)31(45)27(16-41)52-37/h6-7,18,20-37,40-49H,8-16H2,1-5H3/t18-,20-,21-,22+,23+,24+,25+,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36-,37+,38+,39+/m1/s1 |
InChI Key | PBAPAPLTXHKADM-KFLRSIRRSA-N |
Popularity | 0 references in papers |
Molecular Formula | C39H64O14 |
Molecular Weight | 756.90 g/mol |
Exact Mass | 756.42960671 g/mol |
Topological Polar Surface Area (TPSA) | 239.00 Ų |
XlogP | 1.40 |
There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol 2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,3R,8S,9S,10R,13S,14S,16S,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/3094cbb0-86c8-11ee-b074-9338b5a536d5.jpg)
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 | 97.65% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.62% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.30% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.65% | 100.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.73% | 85.14% |
CHEMBL2581 | P07339 | Cathepsin D | 90.85% | 98.95% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.35% | 97.25% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.95% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.63% | 90.17% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.78% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.79% | 86.33% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.46% | 93.56% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.38% | 89.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.39% | 94.73% |
CHEMBL237 | P41145 | Kappa opioid receptor | 81.46% | 98.10% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.43% | 97.14% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.40% | 96.00% |
CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.78% | 92.88% |
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.
Ornithogalum candicans |
PubChem | 10974698 |
LOTUS | LTS0139933 |
wikiData | Q105204998 |