1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one
Internal ID | 827deebd-afd2-47ad-a90b-060cab8f10be |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one |
SMILES (Canonical) | CCC(=O)C1CC(C2(O1)CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C)C |
SMILES (Isomeric) | CCC(=O)[C@@H]1C[C@H]([C@@]2(O1)CC[C@@]3([C@@]2(CCC4=C3CC[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[C@@H]7[C@H]([C@@H]([C@@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@@H]9[C@H]([C@@H]([C@@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C)C |
InChI | InChI=1S/C63H102O31/c1-8-28(67)31-17-24(2)63(94-31)16-15-61(6)27-9-10-35-59(4,26(27)11-14-62(61,63)7)13-12-36(60(35,5)23-66)89-54-47(80)45(78)41(74)34(88-54)22-84-56-50(38(71)29(68)20-82-56)92-58-52(93-53-46(79)43(76)37(70)25(3)85-53)49(42(75)33(19-65)87-58)90-57-51(39(72)30(69)21-83-57)91-55-48(81)44(77)40(73)32(18-64)86-55/h24-25,29-58,64-66,68-81H,8-23H2,1-7H3/t24-,25+,29-,30-,31+,32-,33-,34-,35-,36+,37+,38-,39-,40-,41-,42-,43-,44+,45+,46-,47-,48-,49+,50+,51+,52-,53+,54+,55+,56-,57-,58+,59-,60-,61+,62+,63+/m1/s1 |
InChI Key | DZALHJSWVGYOHE-BNANGWMRSA-N |
Popularity | 0 references in papers |
Molecular Formula | C63H102O31 |
Molecular Weight | 1355.50 g/mol |
Exact Mass | 1354.6405065 g/mol |
Topological Polar Surface Area (TPSA) | 481.00 Ų |
XlogP | -5.00 |
There are no found synonyms. |
![2D Structure of 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one 2D Structure of 1-[(2'S,3S,4S,4'R,5R,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3S,4R,5R)-3-[(2S,3R,4S,5R,6R)-4-[(2R,3S,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(hydroxymethyl)-4,4',10,13,14-pentamethylspiro[1,2,3,5,6,7,11,12,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-yl]propan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/5e757020-854c-11ee-b66b-d323953f0f4e.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 | 97.89% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.98% | 97.25% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.86% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.50% | 97.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.39% | 96.61% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.01% | 95.50% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.36% | 95.38% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.63% | 97.36% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.13% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 88.68% | 98.95% |
CHEMBL233 | P35372 | Mu opioid receptor | 88.64% | 97.93% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.56% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.01% | 100.00% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.56% | 86.92% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.96% | 94.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.15% | 91.24% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.86% | 91.19% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.41% | 92.62% |
CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.03% | 96.90% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.00% | 99.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.47% | 95.89% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.46% | 90.17% |
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 luciliae |
PubChem | 163024822 |
LOTUS | LTS0152208 |
wikiData | Q104991680 |