Thielocin B1

Details

• Internal ID: 0f65f455-85a5-47c8-9414-aab2bd0adc4e
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-[4-[5-[4-(4-carboxy-3-methoxy-2,5,6-trimethylphenoxy)carbonyl-3-methoxy-2,5,6-trimethylphenoxy]carbonyl-2,4-dihydroxy-3,6-dimethylphenoxy]-2-methoxy-3,5,6-trimethylbenzoyl]oxy-2-methoxy-3,5,6-trimethylbenzoic acid
• InChI: InChI=1S/C53H58O17/c1-19-23(5)41(30(12)44(63-15)34(19)49(56)57)69-52(61)36-21(3)25(7)40(29(11)46(36)65-17)67-48-27(9)33(38(54)28(10)39(48)55)51(60)68-43-26(8)22(4)37(47(66-18)32(43)14)53(62)70-42-24(6)20(2)35(50(58)59)45(64-16)31(42)13/h54-55H,1-18H3,(H,56,57)(H,58,59)
• InChI Key: BOFISKFABQHONR-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₅₈O₁₇
• Molecular Weight: 967.00 g/mol
• Exact Mass: 966.36740038 g/mol
• Topological Polar Surface Area (TPSA): 240.00 Ų
• XlogP: 11.60

Synonyms

• Thielocin B1
• Thielocin-B1
• 144118-26-3
• BDBM50520988
• AKOS040749642

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.58%	94.42%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.29%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.51%	93.00%
CHEMBL3194	P02766	Transthyretin	80.10%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101495309
• LOTUS: LTS0220180
• wikiData: Q77279141