methyl (E)-3-[(2S,4S,6R,7R,8R,9S,10S,14S,17S,18S,19R)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9-dihydroxy-18-(hydroxymethyl)-2,8,10,14,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-7-yl]-2-methylprop-2-enoate
Internal ID | bff292a4-4c2d-47f0-8835-40d757fbbc8c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | methyl (E)-3-[(2S,4S,6R,7R,8R,9S,10S,14S,17S,18S,19R)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9-dihydroxy-18-(hydroxymethyl)-2,8,10,14,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-7-yl]-2-methylprop-2-enoate |
SMILES (Canonical) | CC1C(C(OC2C1(C3(CCC4=C(C3(C2)C)CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)O)C=C(C)C(=O)OC |
SMILES (Isomeric) | C[C@@H]1[C@H]([C@@H](O[C@@H]2[C@]1([C@]3(CCC4=C([C@@]3(C2)C)CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)O)/C=C(\C)/C(=O)OC |
InChI | InChI=1S/C49H78O21/c1-20(40(60)63-8)15-23-21(2)49(62)30(67-41(23)61)16-47(6)25-9-10-28-45(4,24(25)11-14-48(47,49)7)13-12-29(46(28,5)19-52)68-43-38(35(57)32(54)26(17-50)65-43)70-44-39(36(58)33(55)27(18-51)66-44)69-42-37(59)34(56)31(53)22(3)64-42/h15,21-23,26-39,41-44,50-59,61-62H,9-14,16-19H2,1-8H3/b20-15+/t21-,22+,23-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37-,38-,39-,41-,42+,43+,44+,45-,46-,47+,48+,49-/m1/s1 |
InChI Key | WAUFRKYENBNACL-OGUUDECJSA-N |
Popularity | 0 references in papers |
Molecular Formula | C49H78O21 |
Molecular Weight | 1003.10 g/mol |
Exact Mass | 1002.50355949 g/mol |
Topological Polar Surface Area (TPSA) | 334.00 Ų |
XlogP | -1.10 |
There are no found synonyms. |
![2D Structure of methyl (E)-3-[(2S,4S,6R,7R,8R,9S,10S,14S,17S,18S,19R)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9-dihydroxy-18-(hydroxymethyl)-2,8,10,14,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-7-yl]-2-methylprop-2-enoate 2D Structure of methyl (E)-3-[(2S,4S,6R,7R,8R,9S,10S,14S,17S,18S,19R)-17-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,9-dihydroxy-18-(hydroxymethyl)-2,8,10,14,18-pentamethyl-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-7-yl]-2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1d4771a0-86ef-11ee-84c7-27a857259c7d.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 | 99.11% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.71% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.58% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.64% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.09% | 86.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.85% | 95.50% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.59% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 88.21% | 95.93% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.03% | 91.24% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.86% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.59% | 95.89% |
CHEMBL233 | P35372 | Mu opioid receptor | 85.76% | 97.93% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.48% | 95.56% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.58% | 97.36% |
CHEMBL3401 | O75469 | Pregnane X receptor | 84.49% | 94.73% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.30% | 91.19% |
CHEMBL2581 | P07339 | Cathepsin D | 84.18% | 98.95% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.93% | 96.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.89% | 94.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.37% | 99.17% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.05% | 96.38% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.46% | 100.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.06% | 90.17% |
CHEMBL5028 | O14672 | ADAM10 | 81.27% | 97.50% |
CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.24% | 97.47% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.07% | 92.94% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.79% | 96.61% |
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.
Scilla peruviana |
PubChem | 162971288 |
LOTUS | LTS0208219 |
wikiData | Q105328695 |