(2R,3E)-2-(4-hydroxybenzoyl)-3-[(4-hydroxyphenyl)methylidene]butanedioic acid

Details

• Internal ID: bebf48b9-f6b9-4562-bdd0-756b91321dbd
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: (2R,3E)-2-(4-hydroxybenzoyl)-3-[(4-hydroxyphenyl)methylidene]butanedioic acid
• SMILES (Canonical): C1=CC(=CC=C1C=C(C(C(=O)C2=CC=C(C=C2)O)C(=O)O)C(=O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C(\[C@H](C(=O)C2=CC=C(C=C2)O)C(=O)O)/C(=O)O)O
• InChI: InChI=1S/C18H14O7/c19-12-5-1-10(2-6-12)9-14(17(22)23)15(18(24)25)16(21)11-3-7-13(20)8-4-11/h1-9,15,19-20H,(H,22,23)(H,24,25)/b14-9+/t15-/m1/s1
• InChI Key: TUOXWFIJOOGTSU-AAWPKVBNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₇
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.07395278 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.20

Synonyms

There are no found synonyms.

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
CHEMBL3194	P02766	Transthyretin	90.66%	90.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.96%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.87%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.62%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.83%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	86.65%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.92%	91.11%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	81.76%	98.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.40%	94.62%

Plants that contains it

• Ceratozamia kuesteriana
• Chaerophyllum hirsutum
• Millettia ichthyochtona
• Pteris altissima

Cross-Links

• PubChem: 11336803
• NPASS: NPC68167
• ChEMBL: CHEMBL458257
• LOTUS: LTS0067109
• wikiData: Q105264918