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Piptolinic acid A

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 45772b99-94d7-4eab-8a69-9d29497a0d83
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2S,6R)-6-[(3R,5R,10S,12S,13R,14S,17R)-3-[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy-12-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H60O8/c1-23(25(3)34(42)43)12-13-24(2)26-16-19-38(8)27-14-15-29-35(4,5)30(47-33(41)22-36(6,44)21-32(40)46-11)17-18-37(29,7)28(27)20-31(45-10)39(26,38)9/h14,20,24-26,29-31,44H,1,12-13,15-19,21-22H2,2-11H3,(H,42,43)/t24-,25+,26-,29+,30-,31+,36+,37-,38+,39+/m1/s1
InChI Key HDEYPWNVBOCOQU-JJTVPUFZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H60O8
Molecular Weight 656.90 g/mol
Exact Mass 656.42881887 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 7.40

Synonyms

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(2S,6R)-6-[(3R,5R,10S,12S,13R,14S,17R)-3-[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy-12-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid
Piptolinate a
(2S,6R)-6-((2S,5R,7R,11S,14R,15R,16S)-5-(((3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy)-16-methoxy-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0,.0,)heptadeca-1(17),9-dien-14-yl)-2-methyl-3-methylideneheptanoate
(2S,6R)-6-((3R,5R,10S,12S,13R,14S,17R)-3-((3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl)oxy-12-methoxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta(a)phenanthren-17-yl)-2-methyl-3-methylideneheptanoic acid
(2S,6R)-6-[(2S,5R,7R,11S,14R,15R,16S)-5-{[(3S)-3-hydroxy-5-methoxy-3-methyl-5-oxopentanoyl]oxy}-16-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]-2-methyl-3-methylideneheptanoate
RefChem:174494
CHEBI:215122

2D Structure

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2D Structure of Piptolinic acid A

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 98.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.23% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.08% 97.25%
CHEMBL2581 P07339 Cathepsin D 96.72% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.58% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.58% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.30% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.55% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.29% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.25% 94.45%
CHEMBL5028 O14672 ADAM10 87.17% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.47% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.36% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.29% 97.09%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 84.72% 94.97%
CHEMBL2996 Q05655 Protein kinase C delta 84.64% 97.79%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 84.35% 93.85%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.37% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.11% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 82.48% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.82% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.36% 89.50%

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 139590866
LOTUS LTS0126361
wikiData Q105026310