PlantaeDB Logo
Login Sign-up

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-[(2R,3S,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 9cf5ef26-5fc8-4b10-bad0-a45e37a062b1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-[(2R,3S,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C)OC(=O)C)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)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]([C@@H](O[C@@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(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)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)C)OC(=O)C)O)O[C@H]9[C@@H]([C@](CO9)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
InChI InChI=1S/C62H96O30/c1-25-42(88-49-39(73)36(70)32(69)21-81-49)44(89-53-47(76)62(80,23-65)24-82-53)41(75)51(83-25)90-46-45(86-28(4)67)43(85-27(3)66)26(2)84-52(46)92-55(79)60-15-14-56(5,6)18-30(60)29-10-11-34-57(7)19-31(68)48(91-50-40(74)38(72)37(71)33(20-63)87-50)59(9,54(77)78)35(57)12-13-58(34,8)61(29,22-64)17-16-60/h10,25-26,30-53,63-65,68-76,80H,11-24H2,1-9H3,(H,77,78)/t25-,26+,30+,31+,32-,33-,34-,35-,36+,37-,38+,39-,40-,41+,42-,43-,44-,45-,46+,47+,48+,49+,50+,51-,52-,53+,57-,58-,59+,60+,61+,62-/m1/s1
InChI Key OQKQXFLJVCRTAE-KWRCXAFGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C62H96O30
Molecular Weight 1321.40 g/mol
Exact Mass 1320.59864164 g/mol
Topological Polar Surface Area (TPSA) 462.00 Ų
XlogP -1.80

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2R,3S,4R,5R,6S)-4,5-diacetyloxy-3-[(2R,3S,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 99.30% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.29% 95.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.99% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.60% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.67% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.80% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.70% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.69% 97.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.45% 86.92%
CHEMBL2581 P07339 Cathepsin D 90.15% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.84% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 87.19% 95.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.90% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.86% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 85.84% 92.98%
CHEMBL340 P08684 Cytochrome P450 3A4 85.22% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.18% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.12% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.02% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.00% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.10% 90.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.82% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.65% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.30% 91.07%
CHEMBL5028 O14672 ADAM10 81.24% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.22% 95.89%

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.
Carpolobia lutea

Cross-Links

Top
PubChem 162953615
LOTUS LTS0061407
wikiData Q105196913