2-[2-[4,5-Dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Internal ID | 49c5198a-100e-4621-845d-820b6f6836c1 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | 2-[2-[4,5-dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C6CCC78C(C6CC=C5C4)CC9C7C(C(C(O9)O)C=C(C)C)(OC8OC)C)C)CO)O)O)CO)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C6CCC78C(C6CC=C5C4)CC9C7C(C(C(O9)O)C=C(C)C)(OC8OC)C)C)CO)O)O)CO)O)O)O)O)O |
InChI | InChI=1S/C46H72O19/c1-18(2)13-25-39(56)60-26-15-24-22-8-7-20-14-21(9-11-44(20,4)23(22)10-12-46(24)38(26)45(25,5)65-43(46)57-6)59-41-36(33(53)30(50)27(16-47)61-41)64-42-37(34(54)31(51)28(17-48)62-42)63-40-35(55)32(52)29(49)19(3)58-40/h7,13,19,21-43,47-56H,8-12,14-17H2,1-6H3 |
InChI Key | PNUNKZGUVIXIDS-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C46H72O19 |
Molecular Weight | 929.10 g/mol |
Exact Mass | 928.46678006 g/mol |
Topological Polar Surface Area (TPSA) | 285.00 Ų |
XlogP | -0.10 |
There are no found synonyms. |
![2D Structure of 2-[2-[4,5-Dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol 2D Structure of 2-[2-[4,5-Dihydroxy-2-[[18-hydroxy-22-methoxy-5,20-dimethyl-19-(2-methylprop-1-enyl)-17,21-dioxahexacyclo[14.6.1.01,14.04,13.05,10.020,23]tricos-10-en-8-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d4755820-85e4-11ee-8ae4-8be20c154a6b.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 | 98.91% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.80% | 91.11% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 95.81% | 95.93% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.76% | 100.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.91% | 97.25% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.73% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.26% | 86.33% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.07% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.18% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.97% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.71% | 94.75% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.94% | 94.45% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.67% | 95.50% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.11% | 96.00% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.96% | 94.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.65% | 97.50% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.65% | 92.94% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.35% | 98.99% |
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 | 85099075 |
LOTUS | LTS0272863 |
wikiData | Q105212213 |