HenricineB

Details

• Internal ID: 19e8ffde-d368-4ca8-bc3d-cc729c555b57
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylmethanes
• IUPAC Name: [(2S,3S)-4,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl] acetate
• InChI: InChI=1S/C22H28O6/c1-13(12-28-15(3)23)14(2)22(16-6-8-18(24)20(10-16)26-4)17-7-9-19(25)21(11-17)27-5/h6-11,13-14,22,24-25H,12H2,1-5H3/t13-,14-/m1/s1
• InChI Key: QERLLOLWIRILQQ-ZIAGYGMSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₆
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.18858861 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 4.30

Synonyms

• 1158301-83-7
• HenricineB

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	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.91%	85.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.28%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.80%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.18%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.16%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.43%	99.17%
CHEMBL2535	P11166	Glucose transporter	88.75%	98.75%
CHEMBL4208	P20618	Proteasome component C5	88.07%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.99%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.59%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.52%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	81.19%	94.73%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.60%	89.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.14%	97.21%

Plants that contains it

• Schisandra henryi

Cross-Links

• PubChem: 137347693
• LOTUS: LTS0214635
• wikiData: Q105219350