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5,13-bis(3,4-dihydroxyphenyl)-10-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-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

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Internal ID 0dff53c2-89e0-4808-b0e3-e76c40b10a00
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name 5,13-bis(3,4-dihydroxyphenyl)-10-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C5C6C(C(OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)C8C(C(OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)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=C5C6C(C(OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)C8C(C(OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O
InChI InChI=1S/C60H48O24/c61-23-13-35(72)41-39(15-23)80-54(20-2-6-27(64)32(69)10-20)51(77)44(41)48-50(76)47-45(43-37(74)18-30(67)25-17-38(75)53(81-56(25)43)19-1-5-26(63)31(68)9-19)52(78)55(21-3-7-28(65)33(70)11-21)82-57(47)49-46-42-36(73)14-24(62)16-40(42)83-60(59(46)79,84-58(48)49)22-4-8-29(66)34(71)12-22/h1-16,18,38,44-46,51-55,59,61-79H,17H2
InChI Key MIKRORKCMXNOCX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C60H48O24
Molecular Weight 1153.00 g/mol
Exact Mass 1152.25355239 g/mol
Topological Polar Surface Area (TPSA) 431.00 Ų
XlogP 4.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5,13-bis(3,4-dihydroxyphenyl)-10-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol

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 99.77% 91.11%
CHEMBL233 P35372 Mu opioid receptor 94.92% 97.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.87% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.72% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.71% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.37% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 90.00% 91.49%
CHEMBL236 P41143 Delta opioid receptor 88.75% 99.35%
CHEMBL2581 P07339 Cathepsin D 88.54% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.53% 94.45%
CHEMBL1929 P47989 Xanthine dehydrogenase 87.03% 96.12%
CHEMBL2535 P11166 Glucose transporter 86.26% 98.75%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.15% 85.11%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 85.03% 96.37%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.46% 99.23%
CHEMBL4040 P28482 MAP kinase ERK2 82.71% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.29% 95.56%
CHEMBL4208 P20618 Proteasome component C5 80.87% 90.00%

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.
Cinnamomum philippinense
Rumex acetosa

Cross-Links

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PubChem 163030951
LOTUS LTS0064219
wikiData Q105165046