[(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate
Internal ID | fb327ec3-17a8-49ad-956c-090af61e7ed4 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CC=C(C)C)O)C)O)C)O)OC(=O)C)OC(=O)C)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@@H](C[C@@]3([C@H]2[C@H](C)[C@H](CC=C(C)C)O)C)O)C)O)OC(=O)C)OC(=O)C)O |
InChI | InChI=1S/C37H58O10/c1-18(2)9-12-27(41)19(3)30-29(47-35-34(46-22(6)39)33(45-21(5)38)32(43)20(4)44-35)16-26-25-11-10-23-15-24(40)13-14-36(23,7)31(25)28(42)17-37(26,30)8/h9-10,19-20,24-35,40-43H,11-17H2,1-8H3/t19-,20+,24+,25+,26+,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+,37+/m1/s1 |
InChI Key | MZUNHESCKGOWRK-DYTLLQAKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C37H58O10 |
Molecular Weight | 662.80 g/mol |
Exact Mass | 662.40299804 g/mol |
Topological Polar Surface Area (TPSA) | 152.00 Ų |
XlogP | 4.30 |
There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate 2D Structure of [(2R,3R,4R,5S,6S)-3-acetyloxy-2-[[(3S,8S,9S,10R,11R,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/efb73150-83b6-11ee-a12d-752da0f6f41c.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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.92% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.37% | 91.11% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.30% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.62% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.68% | 95.93% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.66% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.66% | 100.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.95% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.03% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.00% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.91% | 97.25% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.81% | 89.05% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.38% | 91.07% |
CHEMBL3401 | O75469 | Pregnane X receptor | 85.10% | 94.73% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.93% | 89.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.81% | 91.19% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.65% | 90.17% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 84.26% | 98.59% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.39% | 95.71% |
CHEMBL5028 | O14672 | ADAM10 | 82.67% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.60% | 92.50% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.20% | 94.08% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.12% | 93.56% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.87% | 91.24% |
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 saundersiae |
PubChem | 101036740 |
LOTUS | LTS0146187 |
wikiData | Q105176065 |