PlantaeDB Logo
Login Sign-up

(2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID ee6deac9-def3-460c-8cbb-93f00a5f3c79
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(CO1)(CO)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=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]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O
InChI InChI=1S/C58H92O29/c1-22-32(65)40(84-49-43(73)57(77,20-61)21-79-49)38(71)46(80-22)85-42-33(66)26(63)19-78-48(42)87-51(76)58-13-12-52(2,3)14-24(58)23-8-9-29-53(4)15-25(62)44(56(7,50(74)75)30(53)10-11-54(29,5)55(23,6)16-31(58)64)86-47-39(72)41(35(68)28(18-60)82-47)83-45-37(70)36(69)34(67)27(17-59)81-45/h8,22,24-49,59-73,77H,9-21H2,1-7H3,(H,74,75)/t22-,24-,25-,26-,27+,28+,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42+,43-,44-,45-,46-,47-,48-,49-,53+,54+,55+,56-,57+,58+/m0/s1
InChI Key OTFMPCXAUHDJHT-ZVECKLOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C58H92O29
Molecular Weight 1253.30 g/mol
Exact Mass 1252.57242689 g/mol
Topological Polar Surface Area (TPSA) 470.00 Ų
XlogP -2.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.02% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.13% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 96.08% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.44% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.26% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.47% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.10% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.90% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.57% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.06% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.04% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.71% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 86.66% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.30% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.60% 94.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.06% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.91% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.88% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.87% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.69% 99.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.51% 95.50%
CHEMBL5028 O14672 ADAM10 82.29% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.97% 92.94%
CHEMBL221 P23219 Cyclooxygenase-1 81.32% 90.17%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.16% 92.78%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.76% 93.00%
CHEMBL1937 Q92769 Histone deacetylase 2 80.23% 94.75%

Plants that contains it

Top
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.
Medicago truncatula

Cross-Links

Top
PubChem 163021016
LOTUS LTS0172530
wikiData Q105199563