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symplocososide H

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 7cf6227f-4763-474d-8472-33ed3ca079ec
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical) CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)OC(=O)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)C=C(C)CCC=C(C)C
SMILES (Isomeric) CCC(C)C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([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]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C=C(\C)/CCC=C(C)C
InChI InChI=1S/C64H100O24/c1-14-31(5)55(79)88-53-52(84-40(69)24-30(4)17-15-16-29(2)3)59(7,8)25-34-33-18-19-38-61(11)22-21-39(60(9,10)37(61)20-23-62(38,12)63(33,13)50(75)51(76)64(34,53)28-67)83-58-49(87-57-45(74)43(72)41(70)35(26-65)81-57)47(80-32(6)68)46(48(86-58)54(77)78)85-56-44(73)42(71)36(27-66)82-56/h16,18,24,31,34-39,41-53,56-58,65-67,70-76H,14-15,17,19-23,25-28H2,1-13H3,(H,77,78)/b30-24+/t31?,34-,35+,36-,37-,38+,39-,41+,42-,43-,44+,45+,46-,47-,48-,49+,50-,51+,52-,53-,56-,57-,58+,61-,62+,63-,64-/m0/s1
InChI Key IGZKUEHSCWAURC-TVCTUJPYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C64H100O24
Molecular Weight 1253.50 g/mol
Exact Mass 1252.66045405 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP 5.60

Synonyms

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RefChem:186953
(2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-((2E)-3,7-dimethylocta-2,6-dienoyl)oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-4-acetyloxy-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2-carboxylic acid
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CHEMBL524699

2D Structure

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2D Structure of symplocososide H

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.86% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.65% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.25% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.97% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.71% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.94% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.01% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.75% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.90% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.64% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.10% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.86% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.81% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.41% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.85% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.60% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.07% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.65% 95.71%
CHEMBL3401 O75469 Pregnane X receptor 84.36% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.09% 96.21%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.68% 96.61%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.40% 82.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.49% 94.08%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.48% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.36% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.36% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 82.22% 97.29%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.66% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.37% 96.90%
CHEMBL5028 O14672 ADAM10 81.12% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.78% 92.62%

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.
Symplocos paniculata

Cross-Links

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PubChem 44566491
NPASS NPC476074
ChEMBL CHEMBL524699
LOTUS LTS0163165
wikiData Q105112884