Quinovic acid 3-O-alpha-L-rhamnopyranoside

Details

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Internal ID 242bf3a9-e859-4f41-abeb-4da51ede73fd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O
InChI InChI=1S/C36H56O9/c1-18-10-15-35(30(40)41)16-17-36(31(42)43)21(25(35)19(18)2)8-9-23-33(6)13-12-24(32(4,5)22(33)11-14-34(23,36)7)45-29-28(39)27(38)26(37)20(3)44-29/h8,18-20,22-29,37-39H,9-17H2,1-7H3,(H,40,41)(H,42,43)
InChI Key PUOQHFWXBKTHST-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H56O9
Molecular Weight 632.80 g/mol
Exact Mass 632.39243336 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 4.80

Synonyms

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Quinovic acid 3-O-alpha-L-rhamnopyranoside
104055-76-7
Quinovic acid 3-O-rhamnoside

2D Structure

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2D Structure of Quinovic acid 3-O-alpha-L-rhamnopyranoside

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 95.74% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.83% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.11% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.82% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.92% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.53% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.32% 97.09%
CHEMBL2581 P07339 Cathepsin D 82.91% 98.95%
CHEMBL5028 O14672 ADAM10 81.83% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.93% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.28% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.16% 99.23%

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.
Bhesa paniculata
Isertia haenkeana
Mitragyna inermis
Nauclea diderrichii
Nauclea officinalis
Neonauclea sessilifolia
Stenostomum acreanum
Uncaria guianensis
Uncaria tomentosa

Cross-Links

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PubChem 3508071
LOTUS LTS0173509
wikiData Q104195446