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pentyl (2R,3S,4R,5S,6R)-6-[[(3R,4aR,6aS,6bS,7R,8S,8aS,9R,10R,12aR,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2R)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-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 10715b56-b4a0-4741-b66e-29f9f7128c8e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name pentyl (2R,3S,4R,5S,6R)-6-[[(3R,4aR,6aS,6bS,7R,8S,8aS,9R,10R,12aR,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2R)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILES (Canonical) CCCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(C(C(C6(C5CC(C(C6OC(=O)C(C)CC)OC(=O)C=C(C)CCC=C(C)C)(C)C)CO)O)O)C)C)C)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(O8)CO)O)O
SMILES (Isomeric) CCCCCOC(=O)[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2CC[C@]3([C@H](C2(C)C)CC[C@]4([C@@H]3CC=C5[C@]4([C@H]([C@H]([C@]6([C@@H]5CC([C@H]([C@@H]6OC(=O)[C@H](C)CC)OC(=O)/C=C(/C)\CCC=C(C)C)(C)C)CO)O)O)C)C)C)O[C@@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H](O8)CO)O)O
InChI InChI=1S/C67H108O23/c1-14-16-17-27-82-58(81)52-50(87-59-47(75)45(73)39(31-69)84-59)49(77)51(88-60-48(76)46(74)44(72)38(30-68)83-60)61(89-52)85-42-24-25-64(11)40(63(42,9)10)23-26-65(12)41(64)22-21-36-37-29-62(7,8)55(86-43(71)28-34(5)20-18-19-33(3)4)56(90-57(80)35(6)15-2)67(37,32-70)54(79)53(78)66(36,65)13/h19,21,28,35,37-42,44-56,59-61,68-70,72-79H,14-18,20,22-27,29-32H2,1-13H3/b34-28-/t35-,37-,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-/m1/s1
InChI Key AETRHKQWPBEZHV-LGFZJKOWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C67H108O23
Molecular Weight 1281.60 g/mol
Exact Mass 1280.72813969 g/mol
Topological Polar Surface Area (TPSA) 357.00 Ų
XlogP 7.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of pentyl (2R,3S,4R,5S,6R)-6-[[(3R,4aR,6aS,6bS,7R,8S,8aS,9R,10R,12aR,14aR,14bR)-10-[(2Z)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2R)-2-methylbutanoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-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 99.27% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.25% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.90% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.31% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.97% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.42% 90.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.74% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.39% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 94.06% 91.24%
CHEMBL299 P17252 Protein kinase C alpha 92.79% 98.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 91.72% 94.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 90.17% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.01% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.95% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 89.24% 94.73%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 89.00% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.60% 92.88%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.44% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 88.15% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.93% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.82% 95.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 86.54% 92.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.22% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.43% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.43% 97.09%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.93% 82.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.66% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.43% 92.62%
CHEMBL2514 O95665 Neurotensin receptor 2 82.19% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.80% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.61% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 81.58% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.87% 95.71%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.71% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.48% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.01% 91.07%

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 163031124
LOTUS LTS0191329
wikiData Q104910564