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[(5S)-5-hydroperoxy-7-hydroxy-2,4-dimethylideneheptyl] (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoate

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 eacedae4-10c0-4103-be90-41b3f50da6f1
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name [(5S)-5-hydroperoxy-7-hydroxy-2,4-dimethylideneheptyl] (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoate
SMILES (Canonical) CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)OCC(=C)CC(=C)C(CCO)OO)O)O)C)O)O
SMILES (Isomeric) C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)OCC(=C)CC(=C)[C@H](CCO)OO)O)O)C)O)O
InChI InChI=1S/C53H82O16/c1-31-26-43(66-53(28-31)44(56)14-13-39(65-53)29-50(8,59)49(58)61-30-32(2)25-35(5)41(69-60)18-23-54)33(3)11-12-38-16-21-52(64-38)22-17-42-48(68-52)45(57)37(7)47(63-42)40(55)27-36(6)46-34(4)15-20-51(67-46)19-9-10-24-62-51/h11-12,28,33-34,36,38-48,54-57,59-60H,2,5,7,9-10,13-27,29-30H2,1,3-4,6,8H3/b12-11+/t33-,34-,36+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48-,50-,51+,52-,53-/m1/s1
InChI Key LZSACGSEJDYUGC-GTKHNMMUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H82O16
Molecular Weight 975.20 g/mol
Exact Mass 974.56028652 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 4.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(5S)-5-hydroperoxy-7-hydroxy-2,4-dimethylideneheptyl] (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoate

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
CHEMBL230 P35354 Cyclooxygenase-2 99.63% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.42% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.08% 96.61%
CHEMBL2581 P07339 Cathepsin D 97.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.15% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 97.00% 96.47%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 96.96% 91.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.27% 97.25%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 95.07% 92.88%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.22% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.71% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.16% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 92.98% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.15% 96.95%
CHEMBL4040 P28482 MAP kinase ERK2 91.55% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.32% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.49% 96.90%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.83% 89.67%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.74% 100.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 88.37% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 87.94% 98.03%
CHEMBL5028 O14672 ADAM10 87.69% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.68% 90.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.58% 96.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 85.25% 97.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.81% 94.66%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.51% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.32% 95.56%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 83.77% 88.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.75% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.39% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.10% 89.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.99% 97.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.97% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.36% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.35% 97.47%
CHEMBL3820 P35557 Hexokinase type IV 81.31% 91.96%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.02% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.93% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 80.74% 98.10%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.23% 98.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.22% 98.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163047026
LOTUS LTS0217957
wikiData Q105160094