PlantaeDB Logo
Login Sign-up

Thielavin T

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 08f3a840-4b53-4ada-9a15-d0d6789627fb
Taxonomy Phenylpropanoids and polyketides > Depsides and depsidones
IUPAC Name (3-hydroxy-2,5-dimethylphenyl) 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
SMILES (Canonical) CC1=CC(=C(C(=C1)OC(=O)C2=C(C(=C(C(=C2C)C)OC(=O)C3=C(C=C(C=C3C)O)O)C)O)C)O
SMILES (Isomeric) CC1=CC(=C(C(=C1)OC(=O)C2=C(C(=C(C(=C2C)C)OC(=O)C3=C(C=C(C=C3C)O)O)C)O)C)O
InChI InChI=1S/C26H26O8/c1-11-7-18(28)15(5)20(8-11)33-26(32)22-13(3)14(4)24(16(6)23(22)30)34-25(31)21-12(2)9-17(27)10-19(21)29/h7-10,27-30H,1-6H3
InChI Key VYBBSNNAJCXPRE-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C26H26O8
Molecular Weight 466.50 g/mol
Exact Mass 466.16276778 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 6.60

Synonyms

Top
(3-hydroxy-2,5-dimethylphenyl) 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
RefChem:189354
3-Hydroxy-2,5-dimethylphenyl 4-(2,4-dihydroxy-6-methylbenzoyloxy)-2-hydroxy-3,5,6-trimethylbenzoic acid
SCHEMBL30545882
CHEBI:222213

2D Structure

Top
2D Structure of Thielavin T

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 94.46% 91.11%
CHEMBL3194 P02766 Transthyretin 90.34% 90.71%
CHEMBL2581 P07339 Cathepsin D 89.70% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.67% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.70% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.97% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.37% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.06% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 84.68% 94.73%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.61% 94.42%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.98% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.62% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.95% 96.95%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.67% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.29% 96.09%

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 139586436
LOTUS LTS0120478
wikiData Q77506474