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Palustrisoic acid G

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 7118aa8f-0d58-43ae-a2b6-06c2a75f8f9b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,6R)-6-[(3S,5R,10S,12S,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES (Canonical) CC(CCC(=C)C(C)C(=O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CCC(C4(C)C)O)C)O)C)C
SMILES (Isomeric) C[C@H](CCC(=C)[C@H](C)C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C
InChI InChI=1S/C31H50O4/c1-18(20(3)27(34)35)9-10-19(2)21-13-16-30(7)22-11-12-24-28(4,5)25(32)14-15-29(24,6)23(22)17-26(33)31(21,30)8/h19-21,24-26,32-33H,1,9-17H2,2-8H3,(H,34,35)/t19-,20+,21-,24+,25+,26+,29-,30+,31+/m1/s1
InChI Key NRYFNXVGUMXREY-RSORLGOASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H50O4
Molecular Weight 486.70 g/mol
Exact Mass 486.37091007 g/mol
Topological Polar Surface Area (TPSA) 77.80 Ų
XlogP 7.20

Synonyms

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(2S,6R)-6-[(3S,5R,10S,12S,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
Palustrisoate g
(2S,6R)-6-((2S,5S,7R,11S,14R,15R,16S)-5,16-Dihydroxy-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadec-1(10)-en-14-yl)-2-methyl-3-methylideneheptanoate
(2S,6R)-6-((3S,5R,10S,12S,13R,14S,17R)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid
(2S,6R)-6-[(2S,5S,7R,11S,14R,15R,16S)-5,16-Dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate
RefChem:169791
CHEBI:215834

2D Structure

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2D Structure of Palustrisoic acid G

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.35% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.10% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.07% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.97% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.65% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.22% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.96% 95.89%
CHEMBL237 P41145 Kappa opioid receptor 85.13% 98.10%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 84.87% 92.78%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.73% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.99% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.14% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.66% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 81.17% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.90% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.61% 96.47%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.59% 85.11%

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 139590983
LOTUS LTS0094849
wikiData Q105184916