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Symplocososide K

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 f3e052a4-b099-4745-a3ac-383fd7e53345
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-carboxylate
SMILES (Canonical) CC(=CCCC(=CC(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)OC)OC7C(C(C(O7)CO)O)O)OC(=O)C)OC8C(C(C(C(O8)CO)O)O)O)C)CO)OC(=O)C9=CC=CC=C9)C)C
SMILES (Isomeric) CC(=CCC/C(=C\C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)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)CO)OC(=O)C9=CC=CC=C9)/C)C
InChI InChI=1S/C67H98O24/c1-32(2)17-16-18-33(3)27-43(72)87-55-56(91-57(80)35-19-14-13-15-20-35)67(31-70)37(28-62(55,5)6)36-21-22-41-64(9)25-24-42(63(7,8)40(64)23-26-65(41,10)66(36,11)53(78)54(67)79)86-61-52(90-60-48(77)46(75)44(73)38(29-68)84-60)50(83-34(4)71)49(51(89-61)58(81)82-12)88-59-47(76)45(74)39(30-69)85-59/h13-15,17,19-21,27,37-42,44-56,59-61,68-70,73-79H,16,18,22-26,28-31H2,1-12H3/b33-27-/t37-,38+,39-,40-,41+,42-,44+,45-,46-,47+,48+,49-,50-,51-,52+,53-,54+,55-,56-,59-,60-,61+,64-,65+,66-,67-/m0/s1
InChI Key LWFZKYRCCSIIFX-PEMAIWRMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C67H98O24
Molecular Weight 1287.50 g/mol
Exact Mass 1286.64480399 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 6.20

Synonyms

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RefChem:186956
methyl (2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-((2Z)-3,7-dimethylocta-2,6-dienoyl)oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-carboxylate
methyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-benzoyloxy-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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-carboxylate
CHEMBL501323

2D Structure

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2D Structure of Symplocososide K

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 98.92% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 98.61% 90.17%
CHEMBL2581 P07339 Cathepsin D 96.52% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.42% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.58% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.25% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.74% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.58% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.43% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.85% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 87.86% 94.08%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.68% 91.65%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.11% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 86.82% 94.73%
CHEMBL5028 O14672 ADAM10 85.21% 97.50%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.92% 95.83%
CHEMBL4208 P20618 Proteasome component C5 83.04% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.64% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.93% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.29% 100.00%

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 44566494
NPASS NPC295408
ChEMBL CHEMBL501323
LOTUS LTS0068134
wikiData Q105158260