[2-[3-Acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate
Internal ID | 0118d2b7-db66-4740-a418-a117c1e0d629 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
IUPAC Name | [2-[3-acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate |
SMILES (Canonical) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)OC(=O)C8=CC(=C(C=C8)OC)OC)OC(=O)C)O |
SMILES (Isomeric) | CC(C)CCC(=O)C(C)C1(C(CC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)OC(=O)C8=CC(=C(C=C8)OC)OC)OC(=O)C)O |
InChI | InChI=1S/C54H80O21/c1-25(2)9-13-34(57)26(3)54(65)40(21-33-31-12-11-29-20-30(15-17-52(29,5)32(31)16-18-53(33,54)6)71-49-44(63)43(62)42(61)39(22-55)72-49)73-51-47(70-27(4)56)45(36(59)24-69-51)75-50-46(41(60)35(58)23-68-50)74-48(64)28-10-14-37(66-7)38(19-28)67-8/h10-11,14,19,25-26,30-33,35-36,39-47,49-51,55,58-63,65H,9,12-13,15-18,20-24H2,1-8H3 |
InChI Key | LCNZQZQWMXUXKA-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C54H80O21 |
Molecular Weight | 1065.20 g/mol |
Exact Mass | 1064.51920956 g/mol |
Topological Polar Surface Area (TPSA) | 305.00 Ų |
XlogP | 2.70 |
There are no found synonyms. |
![2D Structure of [2-[3-Acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate 2D Structure of [2-[3-Acetyloxy-5-hydroxy-2-[[17-hydroxy-10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fd3902f0-84a2-11ee-af84-01aade6db968.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 | 99.48% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.88% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.91% | 99.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.66% | 95.89% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.44% | 96.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.29% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.70% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.47% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.10% | 97.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.61% | 91.07% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.93% | 91.19% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.80% | 92.94% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.82% | 90.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.59% | 97.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.79% | 91.24% |
CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.63% | 89.62% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.23% | 95.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.61% | 94.00% |
CHEMBL220 | P22303 | Acetylcholinesterase | 85.35% | 94.45% |
CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.65% | 93.18% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.16% | 94.75% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.11% | 96.90% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.84% | 92.50% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.64% | 89.50% |
CHEMBL5028 | O14672 | ADAM10 | 83.08% | 97.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.97% | 92.62% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.94% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.47% | 94.45% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.46% | 97.21% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.29% | 95.83% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.66% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.60% | 95.56% |
CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 80.57% | 99.17% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.04% | 96.95% |
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 |
Ornithogalum thyrsoides |
PubChem | 77916015 |
LOTUS | LTS0141469 |
wikiData | Q105149926 |