glyceollidin II

Details

• Internal ID: baf68ff4-b533-47ef-a4f7-a4f985049e49
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a,9-triol
• SMILES (Canonical): CC(=CCC1=CC2=C(C=C1O)OCC3(C2OC4=C3C=CC(=C4)O)O)C
• SMILES (Isomeric): CC(=CCC1=CC2=C(C=C1O)OCC3(C2OC4=C3C=CC(=C4)O)O)C
• InChI: InChI=1S/C20H20O5/c1-11(2)3-4-12-7-14-17(9-16(12)22)24-10-20(23)15-6-5-13(21)8-18(15)25-19(14)20/h3,5-9,19,21-23H,4,10H2,1-2H3
• InChI Key: TUXXPRXOVFCNPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₅
• Molecular Weight: 340.40 g/mol
• Exact Mass: 340.13107373 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 3.10

Synonyms

• CHEBI:174573
• 2-(3-Methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-3,6a,9(11aH)-triol, 9CI
• 2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzouro[3,2-c]chromene-3,6a,9-triol

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	99.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.54%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.46%	93.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL2581	P07339	Cathepsin D	89.59%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.85%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.48%	100.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.34%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.58%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.22%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.65%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.63%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.18%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.87%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.88%	85.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.40%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.00%	99.15%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 85206973
• LOTUS: LTS0176704
• wikiData: Q105265111