[2-(2,4-Dihydroxybenzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]-(2,4-dihydroxyphenyl)methanone

Details

• Internal ID: 2adde00b-953f-4393-9497-c13c7565d304
• Taxonomy: Lignans, neolignans and related compounds > Cyclobutane lignans
• IUPAC Name: [2-(2,4-dihydroxybenzoyl)-3,4-bis(4-hydroxyphenyl)cyclobutyl]-(2,4-dihydroxyphenyl)methanone
• SMILES (Canonical): C1=CC(=CC=C1C2C(C(C2C(=O)C3=C(C=C(C=C3)O)O)C(=O)C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C2C(C(C2C(=O)C3=C(C=C(C=C3)O)O)C(=O)C4=C(C=C(C=C4)O)O)C5=CC=C(C=C5)O)O
• InChI: InChI=1S/C30H24O8/c31-17-5-1-15(2-6-17)25-26(16-3-7-18(32)8-4-16)28(30(38)22-12-10-20(34)14-24(22)36)27(25)29(37)21-11-9-19(33)13-23(21)35/h1-14,25-28,31-36H
• InChI Key: XHRGIQMCCKSZCH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₄O₈
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.14711772 g/mol
• Topological Polar Surface Area (TPSA): 156.00 Ų
• XlogP: 5.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.37%	96.09%
CHEMBL3194	P02766	Transthyretin	86.27%	90.71%
CHEMBL2535	P11166	Glucose transporter	84.69%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.74%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.72%	98.95%

Plants that contains it

• Agapanthus africanus

Cross-Links

• PubChem: 91047110
• LOTUS: LTS0036472
• wikiData: Q105328265