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[(2S,3R,4S,5S,6R)-4-[(3S)-3-acetyloxybutanoyl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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

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Internal ID 7a0a7530-4ba4-432d-a4ac-1f56be7ad8c0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-4-[(3S)-3-acetyloxybutanoyl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(C(OC4OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6O)C)(CCC9C8(CC(C(C9(C)CO)OC1C(C(C(C(O1)C)O)O)O)O)C)C)(C)C)C)O)OC(=O)CC(C)OC(=O)C)C)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H]([C@H](O[C@H]4OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@H]8[C@]([C@@]7(C[C@H]6O)C)(CC[C@@H]9[C@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)C)C)(C)C)C)O)OC(=O)C[C@H](C)OC(=O)C)C)O)O)O)O
InChI InChI=1S/C65H104O29/c1-25(84-30(6)67)19-38(71)89-51-41(74)28(4)87-58(52(51)92-56-47(80)44(77)49(29(5)88-56)90-54-48(81)50(34(69)23-83-54)91-55-45(78)42(75)39(72)26(2)85-55)94-59(82)65-18-17-60(7,8)20-32(65)31-13-14-36-61(9)21-33(68)53(93-57-46(79)43(76)40(73)27(3)86-57)62(10,24-66)35(61)15-16-63(36,11)64(31,12)22-37(65)70/h13,25-29,32-37,39-58,66,68-70,72-81H,14-24H2,1-12H3/t25-,26-,27-,28+,29-,32-,33-,34+,35+,36+,37+,39-,40-,41-,42+,43+,44-,45+,46+,47+,48+,49-,50-,51-,52+,53-,54-,55-,56-,57-,58-,61+,62-,63+,64+,65+/m0/s1
InChI Key WYDWCCSODQNAGV-VAUSYCBPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H104O29
Molecular Weight 1349.50 g/mol
Exact Mass 1348.66632728 g/mol
Topological Polar Surface Area (TPSA) 445.00 Ų
XlogP -0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-4-[(3S)-3-acetyloxybutanoyl]oxy-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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 98.81% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.08% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.95% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.69% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.59% 96.77%
CHEMBL2581 P07339 Cathepsin D 91.75% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.23% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.20% 89.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.83% 95.17%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 89.08% 92.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.66% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.52% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.73% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.75% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.52% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.46% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.43% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.88% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.06% 89.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.87% 95.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.55% 87.67%
CHEMBL5028 O14672 ADAM10 83.39% 97.50%
CHEMBL1937 Q92769 Histone deacetylase 2 83.18% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.99% 94.00%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 82.54% 91.65%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.84% 94.33%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.66% 89.44%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.61% 92.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.68% 88.56%

Plants that contains it

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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.
Bellis perennis

Cross-Links

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PubChem 162849552
LOTUS LTS0207758
wikiData Q105322106