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Torulosic acid

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 3bd56772-4e43-4566-ad11-90106487a361
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
SMILES (Canonical) CC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O
SMILES (Isomeric) CC([C@H]1CC[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)C(=O)O
InChI InChI=1S/C25H38O3/c1-15(21(27)28)16-9-13-25(6)18-7-8-19-22(2,3)20(26)11-12-23(19,4)17(18)10-14-24(16,25)5/h15-16,19H,7-14H2,1-6H3,(H,27,28)/t15?,16-,19?,23-,24-,25+/m1/s1
InChI Key UECXJQGVBNBOBM-LNJNUCEDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H38O3
Molecular Weight 386.60 g/mol
Exact Mass 386.28209507 g/mol
Topological Polar Surface Area (TPSA) 54.40 Ų
XlogP 5.40

Synonyms

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2-((10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)propanoic acid
2-[(10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
RefChem:190472
(2S)-2-((5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)propanoic acid
1909-90-6
CHEBI:225164

2D Structure

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2D Structure of Torulosic acid

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
CHEMBL2581 P07339 Cathepsin D 94.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.95% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.85% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.08% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.39% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.35% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.93% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.50% 93.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.71% 93.04%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.63% 85.11%
CHEMBL340 P08684 Cytochrome P450 3A4 81.15% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.31% 90.71%

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 139586597
LOTUS LTS0063161
wikiData Q77510027