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(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-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

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Internal ID 6e25ae07-460b-4ef2-8c8d-4517016e1489
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C=O)OC8C(C(C(C(O8)C(=O)O)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)OC(=O)C)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@]34CCC(C[C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H]([C@@]([C@@H]7CC[C@]6([C@@]5(C[C@H]4O)C)C)(C)C=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)OC(=O)/C=C\C1=CC=C(C=C1)OC)OC(=O)C)O)O)O
InChI InChI=1S/C71H102O31/c1-30-44(78)47(81)50(84)61(92-30)101-58-56(94-32(3)74)53(97-43(77)18-13-33-11-14-34(90-10)15-12-33)31(2)93-63(58)102-65(89)71-24-23-66(4,5)25-36(71)35-16-17-40-67(6)21-20-42(68(7,29-73)39(67)19-22-69(40,8)70(35,9)26-41(71)76)96-64-57(100-62-51(85)48(82)46(80)38(27-72)95-62)54(52(86)55(99-64)59(87)88)98-60-49(83)45(79)37(75)28-91-60/h11-16,18,29-31,36-42,44-58,60-64,72,75-76,78-86H,17,19-28H2,1-10H3,(H,87,88)/b18-13-/t30-,31+,36-,37+,38+,39+,40+,41+,42-,44-,45-,46-,47+,48-,49+,50+,51+,52-,53-,54-,55-,56-,57+,58+,60-,61-,62-,63-,64+,67-,68-,69+,70+,71+/m0/s1
InChI Key QNOGDWJPASNPNI-DXSVWVRZSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C71H102O31
Molecular Weight 1451.50 g/mol
Exact Mass 1450.6405065 g/mol
Topological Polar Surface Area (TPSA) 468.00 Ų
XlogP 1.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-acetyloxy-5-[(Z)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

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 99.22% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.19% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.25% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.99% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 95.74% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.49% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.99% 89.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.16% 86.92%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.98% 94.08%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.04% 89.44%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.49% 97.36%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.40% 93.00%
CHEMBL325 Q13547 Histone deacetylase 1 87.20% 95.92%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.44% 99.17%
CHEMBL2581 P07339 Cathepsin D 86.31% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.60% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.50% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 85.22% 90.17%
CHEMBL4208 P20618 Proteasome component C5 84.90% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 84.81% 95.93%
CHEMBL5028 O14672 ADAM10 84.54% 97.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.78% 93.99%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.05% 95.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.76% 89.67%
CHEMBL1937 Q92769 Histone deacetylase 2 80.67% 94.75%

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.
There are no matching plants.

Cross-Links

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PubChem 21576994
LOTUS LTS0170301
wikiData Q105224574