Anolignan B

Details

• Internal ID: b2b72598-d6bd-47af-a40e-9b839da5b088
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: 4-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]phenol
• SMILES (Canonical): C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC=C(C=C2)O
• SMILES (Isomeric): C=C(CC1=CC=C(C=C1)O)C(=C)CC2=CC=C(C=C2)O
• InChI: InChI=1S/C18H18O2/c1-13(11-15-3-7-17(19)8-4-15)14(2)12-16-5-9-18(20)10-6-16/h3-10,19-20H,1-2,11-12H2
• InChI Key: VVKZAZVVUAFFGF-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₂
• Molecular Weight: 266.30 g/mol
• Exact Mass: 266.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.50

Synonyms

• 158081-98-2
• 2,3-Bis-(4-hydroxybenzyl)-1,3-butadiene
• NSC-665938
• CHEBI:65411
• T002L6QU06
• 4-[3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-enyl]phenol
• DTXSID20166374
• Phenol, 4,4'-(2,3-bis(methylene)-1,4-butanediyl)bis-
• 4-[3-(4-hydroxybenzyl)-2-methylidenebut-3-en-1-yl]phenol
• 4,4'-(2,3-BIS(METHYLENE)-1,4-BUTANEDIYL)BIS(PHENOL)
• 4-(3-(4-hydroxybenzyl)-2-methylidenebut-3-en-1-yl)phenol
• 4-(3-((4-hydroxyphenyl)methyl)-2-methylidenebut-3-enyl)phenol
• RefChem:112907
• DTXCID7088865
• 2,3-Bis(4-hydroxybenzyl)-1,3-butadiene
• NSC665938
• 4,4'-(2,3-bis(methylene)-1,4-butanediyl)bisphenol
• NSC 665938
• UNII-T002L6QU06
• CHEMBL456870
• SCHEMBL23268876
• 4-{3-[(4-hydroxyphenyl)methyl]-2-methylidenebut-3-en-1-yl}phenol
• BDBM50478503
• 2,3-bis(4-hydroxybenzyl)-1 ,3-butadiene
• Q27133855
• 4-[3-[(4-hydroxyphenyl)methyl]-2-methylene-but-3-enyl]phenol

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
CHEMBL2581	P07339	Cathepsin D	89.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.81%	91.11%
CHEMBL242	Q92731	Estrogen receptor beta	85.56%	98.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.75%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72388
• LOTUS: LTS0188539
• wikiData: Q27133855