[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-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-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate
Internal ID | 93a4c0e8-8580-458c-a3f6-cd09a959b33b |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-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-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)CO)OC(=O)C(=CC)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C(=C\C)/C |
InChI | InChI=1S/C63H100O25/c1-13-27(3)52(77)87-50-51(88-53(78)28(4)14-2)63(26-66)31(21-58(50,6)7)30-15-16-36-60(10)19-18-38(59(8,9)35(60)17-20-61(36,11)62(30,12)22-37(63)67)84-56-48(42(71)34(25-79-56)83-55-47(76)44(73)40(69)32(23-64)81-55)86-57-49(45(74)41(70)33(24-65)82-57)85-54-46(75)43(72)39(68)29(5)80-54/h13-15,29,31-51,54-57,64-76H,16-26H2,1-12H3/b27-13-,28-14-/t29-,31-,32+,33+,34-,35-,36+,37+,38-,39-,40+,41+,42-,43+,44-,45-,46+,47+,48+,49+,50-,51-,54-,55-,56-,57-,60-,61+,62+,63-/m0/s1 |
InChI Key | LWJWZZNVHWGNTD-SYISEXSTSA-N |
Popularity | 0 references in papers |
Molecular Formula | C63H100O25 |
Molecular Weight | 1257.50 g/mol |
Exact Mass | 1256.65536867 g/mol |
Topological Polar Surface Area (TPSA) | 389.00 Ų |
XlogP | 2.40 |
There are no found synonyms. |
![2D Structure of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-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-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate 2D Structure of [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-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-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(Z)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d07576b0-8512-11ee-a009-134dd80561a4.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 | 99.28% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.67% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.86% | 96.09% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.74% | 97.36% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 89.81% | 91.24% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.73% | 94.75% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.30% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.95% | 91.07% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.40% | 99.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.19% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.06% | 86.33% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.68% | 94.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.37% | 89.67% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 86.16% | 96.21% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.98% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.51% | 100.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.94% | 95.50% |
CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.75% | 91.65% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.10% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 81.89% | 97.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.52% | 94.00% |
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.
Lysimachia foenum-graecum |
PubChem | 162946061 |
LOTUS | LTS0149980 |
wikiData | Q105158351 |