PlantaeDB Logo
Login Sign-up

(1R,5S,13R,17R,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.15,13.02,21.03,14.07,12.015,20.025,30]dotriaconta-2,7,9,11,14,20,25,27,29-nonaene-9,11,18,27,29,31,32-heptol

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

Top
Internal ID b9a1ba08-6e6d-4bec-9aab-de27f9ca997e
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name (1R,5S,13R,17R,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.15,13.02,21.03,14.07,12.015,20.025,30]dotriaconta-2,7,9,11,14,20,25,27,29-nonaene-9,11,18,27,29,31,32-heptol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C60H46O24/c61-23-13-35(72)41-39(15-23)81-59(21-3-7-28(65)33(70)11-21)57(77)45(41)48-54-47(55-49(56(48)84-59)46-42-36(73)14-24(62)16-40(42)82-60(83-55,58(46)78)22-4-8-29(66)34(71)12-22)44(50(76)52(80-54)20-2-6-27(64)32(69)10-20)43-37(74)18-30(67)25-17-38(75)51(79-53(25)43)19-1-5-26(63)31(68)9-19/h1-16,18,38,44-46,50-52,57-58,61-78H,17H2/t38-,44+,45-,46-,50-,51-,52-,57-,58-,59+,60+/m1/s1
InChI Key ZEYQBFDUFXKGFS-NEWFUCEESA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C60H46O24
Molecular Weight 1151.00 g/mol
Exact Mass 1150.23790233 g/mol
Topological Polar Surface Area (TPSA) 420.00 Ų
XlogP 4.30

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,5S,13R,17R,18R,19S,23S,31R,32R)-5,17,23-tris(3,4-dihydroxyphenyl)-19-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,6,16,22,24-pentaoxaoctacyclo[21.7.1.15,13.02,21.03,14.07,12.015,20.025,30]dotriaconta-2,7,9,11,14,20,25,27,29-nonaene-9,11,18,27,29,31,32-heptol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.69% 91.11%
CHEMBL233 P35372 Mu opioid receptor 95.47% 97.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.50% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.84% 89.00%
CHEMBL236 P41143 Delta opioid receptor 91.56% 99.35%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.62% 99.15%
CHEMBL2535 P11166 Glucose transporter 88.33% 98.75%
CHEMBL1929 P47989 Xanthine dehydrogenase 87.90% 96.12%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.46% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 86.40% 91.49%
CHEMBL2581 P07339 Cathepsin D 85.99% 98.95%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.97% 85.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.24% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.94% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.37% 90.00%
CHEMBL4040 P28482 MAP kinase ERK2 81.12% 83.82%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.69% 96.37%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.00% 95.89%

Plants that contains it

Top
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

Top
PubChem 16145850
LOTUS LTS0019501
wikiData Q105373884