Erybraedin A

Details

• Internal ID: c6ec2861-cc56-4b10-9f4a-0ddefee1ad46
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
• SMILES (Canonical): CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4CC=C(C)C)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4CC=C(C)C)O)O)C
• InChI: InChI=1S/C25H28O4/c1-14(2)5-7-17-21(26)12-10-19-23(17)28-13-20-16-9-11-22(27)18(8-6-15(3)4)24(16)29-25(19)20/h5-6,9-12,20,25-27H,7-8,13H2,1-4H3
• InChI Key: HOGHBEDTLGAJAS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₈O₄
• Molecular Weight: 392.50 g/mol
• Exact Mass: 392.19875937 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 6.10

Synonyms

• 119269-76-0
• Erybraedin
• NSC626645
• NSC 626645
• 6H-Benzofuro(3,2-c)(1)benzopyran-3,9-diol, 6a,11a-dihydro-4,10-bis(3-methyl-2-butenyl)-, (6aR,11aR-cis)-
• (6aR,11aR)-3,9-Dihydroxy-4,10-diprenylpterocarpan
• 4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
• CHEMBL1984704
• DTXSID40922914
• LMPK12070044
• NSC-626645
• NCI60_008428
• XE161736
• 4,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromene-3,9-diol
• 4,10-Bis(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c][1]benzopyran-3,9-diol
• 6a,11a-Dihydro-4,10-bis(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-3,9-diol, 9CI
• 6H-Benzofuro[3,2-c][1]benzopyran-3,9-diol, 6a,11a-dihydro-4,10-bis(3-methyl-2-butenyl)-, (6aR, 11aR-cis)-

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	98.72%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.09%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.54%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.67%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	86.17%	95.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.01%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.75%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.80%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.61%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.45%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	80.52%	90.17%

Plants that contains it

• Erythrina burttii
• Erythrina latissima
• Erythrina lysistemon
• Erythrina mildbraedii
• Erythrina sigmoidea
• Erythrina subumbrans
• Erythrina zeyheri
• Lespedeza cyrtobotrya
• Lespedeza floribunda
• Phaseolus lunatus

Cross-Links

• PubChem: 362562
• LOTUS: LTS0194070
• wikiData: Q105031267