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Quercinic acid C

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 4ff70b89-ac23-490b-bd90-3bb426b00c7a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (3R,6R)-6-[(3S,5R,10S,12R,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]-2,3-dimethyl-4-oxoheptanoic acid
SMILES (Canonical) CC(CC(=O)C(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](CC(=O)[C@H](C)C(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/C31H50O5/c1-17(15-23(32)18(2)19(3)27(35)36)20-11-14-30(7)21-9-10-24-28(4,5)25(33)12-13-29(24,6)22(21)16-26(34)31(20,30)8/h17-20,24-26,33-34H,9-16H2,1-8H3,(H,35,36)/t17-,18-,19?,20-,24+,25+,26-,29-,30+,31+/m1/s1
InChI Key UREYGWKJWUPQSC-YBOLZYJCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H50O5
Molecular Weight 502.70 g/mol
Exact Mass 502.36582469 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 5.50

Synonyms

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(3R,6R)-6-[(3S,5R,10S,12R,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]-2,3-dimethyl-4-oxoheptanoic acid
(3R,6R)-6-((3S,5R,10S,12R,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)-2,3-dimethyl-4-oxoheptanoic acid
RefChem:178126
(24R,25S)-3a,12b-Dihydroxy-23-oxo-24-methyllanosta-8-ene-26-Oate
(24R,25S)-3a,12b-Dihydroxy-23-oxo-24-methyllanosta-8-ene-26-Oic acid
(24R,25S)-3alpha,12beta-Dihydroxy-23-oxo-24-methyllanosta-8-ene-26-Oate
306963-58-6
CHEBI:197851

2D Structure

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2D Structure of Quercinic acid C

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 97.65% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.99% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 94.00% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.10% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.37% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.12% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.55% 93.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.21% 92.78%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.16% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.90% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 84.31% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.45% 94.45%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 81.71% 95.42%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.60% 100.00%
CHEMBL5028 O14672 ADAM10 80.42% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.06% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 139583187
LOTUS LTS0109390
wikiData Q75056800