erybraedin B

Details

• Internal ID: 8e029bca-e9d6-4397-8ed6-4658ab072f8a
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 17,17-dimethyl-6-(3-methylbut-2-enyl)-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
• SMILES (Canonical): CC(=CCC1=C(C=CC2=C1OCC3C2OC4=C3C=CC5=C4C=CC(O5)(C)C)O)C
• SMILES (Isomeric): CC(=CCC1=C(C=CC2=C1OCC3C2OC4=C3C=CC5=C4C=CC(O5)(C)C)O)C
• InChI: InChI=1S/C25H26O4/c1-14(2)5-6-16-20(26)9-7-18-22(16)27-13-19-15-8-10-21-17(23(15)28-24(18)19)11-12-25(3,4)29-21/h5,7-12,19,24,26H,6,13H2,1-4H3
• InChI Key: XDRMVDDOBVPELW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₄
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.18310931 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 5.50

Synonyms

• (6aR,11aR)-3-Hydroxy-4-prenyl-6'',6''-dimethylpyrano[2'',3'':9,10]pterocarpan
• LMPK12070027

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	99.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.22%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.62%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	91.32%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	90.63%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	90.35%	94.73%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.59%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.26%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.98%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.93%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.83%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.51%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.24%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.56%	89.00%
CHEMBL4208	P20618	Proteasome component C5	83.43%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.55%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.68%	93.56%

Plants that contains it

• Erythrina abyssinica
• Erythrina mildbraedii
• Lespedeza floribunda

Cross-Links

• PubChem: 44257439
• LOTUS: LTS0249138
• wikiData: Q104400319