Selaginellin

Details

• Internal ID: e166edc9-d1c8-4722-9e8a-d8a67563a11a
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
• SMILES (Canonical): C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)CO)C5=CC=C(C=C5)O
• SMILES (Isomeric): C1=CC(=O)C=CC1=C(C2=CC=C(C=C2)O)C3=C(C=CC(=C3C#CC4=CC=C(C=C4)O)CO)C5=CC=C(C=C5)O
• InChI: InChI=1S/C34H24O5/c35-21-26-10-20-31(23-4-13-28(37)14-5-23)34(32(26)19-3-22-1-11-27(36)12-2-22)33(24-6-15-29(38)16-7-24)25-8-17-30(39)18-9-25/h1-2,4-18,20,35-38H,21H2
• InChI Key: SJSFYXIEVFIZJC-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₄O₅
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.16237386 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 6.30

Synonyms

• 941269-84-7
• CHEMBL3394769
• 4-[[3-(hydroxymethyl)-6-(4-hydroxyphenyl)-2-[2-(4-hydroxyphenyl)ethynyl]phenyl]-(4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
• BDBM50060922
• AKOS040763526

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	15900 nM; 4600 nM	IC50; IC50	DOI: 10.6019/CHEMBL1201861; DOI: 10.6019/CHEMBL1201861

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	98.01%	98.35%
CHEMBL2581	P07339	Cathepsin D	93.84%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.81%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.67%	93.10%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.22%	91.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.92%	86.33%
CHEMBL4208	P20618	Proteasome component C5	86.34%	90.00%
CHEMBL206	P03372	Estrogen receptor alpha	85.76%	97.64%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.28%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.03%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.88%	93.99%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.73%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.72%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	81.53%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.46%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.66%	95.56%

Plants that contains it

• Selaginella tamariscina

Cross-Links

• PubChem: 16664188
• NPASS: NPC35341
• ChEMBL: CHEMBL3394769