PlantaeDB Logo
Login Sign-up

12-(3,5-Dihydroxyphenyl)-2-[[3-(3,5-dihydroxyphenyl)-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-6-yl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol

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 ce2a3c88-ed2f-4baa-99bc-c405ae37fe8a
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 12-(3,5-dihydroxyphenyl)-2-[[3-(3,5-dihydroxyphenyl)-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-6-yl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C84H64O18/c85-44-13-1-36(2-14-44)62-67(42-25-50(91)29-51(92)26-42)73-60(99)35-61(100)74-71(56-31-54(95)33-58(97)69(56)64(75(62)77(73)74)38-5-17-46(87)18-6-38)66(40-9-21-48(89)22-10-40)81-82(101)79-68(43-27-52(93)30-53(94)28-43)63(37-3-15-45(86)16-4-37)76-65(39-7-19-47(88)20-8-39)70-57(32-55(96)34-59(70)98)72-80(78(76)79)84(81)102-83(72)41-11-23-49(90)24-12-41/h1-35,62-68,71-72,75-76,83,85-101H
InChI Key MUZTXZUKWKVMNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C84H64O18
Molecular Weight 1361.40 g/mol
Exact Mass 1360.40926519 g/mol
Topological Polar Surface Area (TPSA) 353.00 Ų
XlogP 13.50

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 12-(3,5-Dihydroxyphenyl)-2-[[3-(3,5-dihydroxyphenyl)-5,13,15-trihydroxy-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.04,18.07,19.011,16]nonadeca-4(18),5,7(19),11(16),12,14-hexaen-6-yl]-(4-hydroxyphenyl)methyl]-9,11-bis(4-hydroxyphenyl)tetracyclo[8.6.1.03,8.013,17]heptadeca-1(16),3(8),4,6,13(17),14-hexaene-5,7,14,16-tetrol

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 98.53% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.93% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.80% 99.15%
CHEMBL2581 P07339 Cathepsin D 88.69% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.29% 97.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 87.76% 100.00%
CHEMBL308 P06493 Cyclin-dependent kinase 1 86.91% 91.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.62% 85.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.39% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.34% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 86.08% 94.73%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.89% 93.40%
CHEMBL301 P24941 Cyclin-dependent kinase 2 84.33% 91.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.00% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.82% 90.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.68% 83.10%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.91% 89.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.48% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.45% 97.33%

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.
Vatica rassak

Cross-Links

Top
PubChem 162878575
LOTUS LTS0060023
wikiData Q105172869