[3,5-dihydroxy-2-[[17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[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-methyloxan-4-yl] acetate
Internal ID | 5be7840b-bf7d-432e-9ff3-ba056c3c7be9 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [3,5-dihydroxy-2-[[17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[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-methyloxan-4-yl] acetate |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4CCC3(C2C(C)C(CCC(C)C)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O)OC(=O)C)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4CCC3(C2C(C)C(CCC(C)C)O)C)C)OC6C(C(C(C(O6)CO)O)O)O)O)OC(=O)C)O |
InChI | InChI=1S/C41H68O13/c1-19(2)8-11-28(44)20(3)31-29(53-39-36(49)37(51-22(5)43)32(45)21(4)50-39)17-27-25-10-9-23-16-24(12-14-40(23,6)26(25)13-15-41(27,31)7)52-38-35(48)34(47)33(46)30(18-42)54-38/h9,19-21,24-39,42,44-49H,8,10-18H2,1-7H3 |
InChI Key | NIHZMYNUCYTEMA-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H68O13 |
Molecular Weight | 769.00 g/mol |
Exact Mass | 768.46599222 g/mol |
Topological Polar Surface Area (TPSA) | 205.00 Ų |
XlogP | 3.60 |
There are no found synonyms. |
![2D Structure of [3,5-dihydroxy-2-[[17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[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-methyloxan-4-yl] acetate 2D Structure of [3,5-dihydroxy-2-[[17-(3-hydroxy-6-methylheptan-2-yl)-10,13-dimethyl-3-[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-methyloxan-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a9f9aaf0-870c-11ee-a6e9-f1d46137c97a.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 | 99.56% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.86% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 96.99% | 95.93% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 96.17% | 95.89% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.92% | 85.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.52% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.34% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.23% | 89.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.39% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.62% | 100.00% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.63% | 94.08% |
CHEMBL237 | P41145 | Kappa opioid receptor | 90.55% | 98.10% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.49% | 93.56% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.08% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.82% | 86.33% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.59% | 89.67% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.85% | 91.24% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.65% | 95.89% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.78% | 100.00% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 82.60% | 98.59% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.43% | 89.05% |
CHEMBL3401 | O75469 | Pregnane X receptor | 82.24% | 94.73% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.17% | 98.05% |
CHEMBL5028 | O14672 | ADAM10 | 81.78% | 97.50% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.10% | 92.50% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.03% | 94.62% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.29% | 96.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.16% | 91.19% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.14% | 97.36% |
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 | 85294505 |
LOTUS | LTS0206109 |
wikiData | Q105179823 |