PlantaeDB Logo
Login Sign-up

5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-16-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

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 5e0b908e-4220-4cbf-a729-257bc125b95c
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-16-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=C(C(=CC(=C67)O)O)C8C(C(OC9=CC(=CC(=C89)O)O)C1=CC=C(C=C1)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C3C(=CC5=C4C6C(C(O5)(OC7=C(C(=CC(=C67)O)O)C8C(C(OC9=CC(=CC(=C89)O)O)C1=CC=C(C=C1)O)O)C1=CC(=C(C=C1)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C60H48O23/c61-24-6-1-20(2-7-24)54-51(76)48(42-34(70)14-25(62)15-40(42)79-54)45-36(72)18-37(73)46-50-47-41(82-60(59(50)78,83-58(45)46)23-5-10-29(65)33(69)13-23)19-38(74)44-49(52(77)55(81-57(44)47)22-4-9-28(64)32(68)12-22)43-35(71)17-30(66)26-16-39(75)53(80-56(26)43)21-3-8-27(63)31(67)11-21/h1-15,17-19,39,48-55,59,61-78H,16H2
InChI Key YLGXVZYJQMQMAZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C60H48O23
Molecular Weight 1137.00 g/mol
Exact Mass 1136.25863777 g/mol
Topological Polar Surface Area (TPSA) 410.00 Ų
XlogP 4.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-16-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol

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 99.75% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 98.25% 83.82%
CHEMBL233 P35372 Mu opioid receptor 95.19% 97.93%
CHEMBL236 P41143 Delta opioid receptor 94.73% 99.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.77% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.75% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.12% 89.00%
CHEMBL2535 P11166 Glucose transporter 89.73% 98.75%
CHEMBL2581 P07339 Cathepsin D 89.54% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.94% 94.45%
CHEMBL1951 P21397 Monoamine oxidase A 86.87% 91.49%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.53% 99.15%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 83.38% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.69% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.87% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.58% 99.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.02% 85.11%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.11% 96.37%

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.
Dicranopteris pedata

Cross-Links

Top
PubChem 16172233
LOTUS LTS0222716
wikiData Q105350122