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Symplocososide M

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 50214451-b605-4133-a2c4-ad61076a5cbc
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-methylpropanoyloxy)-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) CC(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) CC(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/C63H98O24/c1-28(2)15-14-16-30(5)23-39(68)83-51-52(87-54(78)29(3)4)63(27-66)33(24-58(51,7)8)32-17-18-37-60(11)21-20-38(59(9,10)36(60)19-22-61(37,12)62(32,13)49(74)50(63)75)82-57-48(86-56-44(73)42(71)40(69)34(25-64)80-56)46(79-31(6)67)45(47(85-57)53(76)77)84-55-43(72)41(70)35(26-65)81-55/h15,17,23,29,33-38,40-52,55-57,64-66,69-75H,14,16,18-22,24-27H2,1-13H3,(H,76,77)/b30-23+/t33-,34+,35-,36-,37+,38-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1
InChI Key XPBNJNXKQVWGAY-SUCVEKIBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C63H98O24
Molecular Weight 1239.40 g/mol
Exact Mass 1238.64480399 g/mol
Topological Polar Surface Area (TPSA) 374.00 Ų
XlogP 5.30

Synonyms

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RefChem:186958
918300-70-6
(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-methylpropanoyloxy)-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-methylpropanoyloxy)-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
CHEMBL497707

2D Structure

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2D Structure of Symplocososide M

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 99.36% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.53% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.13% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.01% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.74% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.87% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.68% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.55% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.83% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.29% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.80% 91.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.65% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 86.37% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.35% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.34% 92.62%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.82% 93.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.72% 91.07%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.09% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.92% 96.21%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.82% 95.71%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.69% 96.77%
CHEMBL5255 O00206 Toll-like receptor 4 83.46% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.55% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.55% 97.14%
CHEMBL5028 O14672 ADAM10 82.49% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.48% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.45% 96.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.48% 91.03%
CHEMBL340 P08684 Cytochrome P450 3A4 81.25% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.45% 93.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.09% 82.50%

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 16099385
NPASS NPC45346
ChEMBL CHEMBL497707
LOTUS LTS0222987
wikiData Q105338130