(-)-glyceollin I

Details

• Internal ID: 815ebebe-2cb8-4a6c-a7a9-53e9ea4ef6d4
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: 17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene-6,10-diol
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC3=C2OCC4(C3OC5=C4C=CC(=C5)O)O)C
• InChI: InChI=1S/C20H18O5/c1-19(2)8-7-12-15(25-19)6-4-13-17(12)23-10-20(22)14-5-3-11(21)9-16(14)24-18(13)20/h3-9,18,21-22H,10H2,1-2H3
• InChI Key: YIFYYPKWOQSCRI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₅
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.11542367 g/mol
• Topological Polar Surface Area (TPSA): 68.20 Ų
• XlogP: 2.50

Synonyms

• Rac-Glyceollin I
• CHEMBL1774989
• SCHEMBL12315008
• 2,2-Dimethyl-2H,6H-benzofuro[3,2-c]pyrano[2,3-h][1]benzopyran-6a,9(11aH)-diol, 9CI

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.11%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.65%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.62%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.31%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.74%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.11%	89.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.06%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.01%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.52%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.42%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.69%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.46%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.38%	95.89%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.60%	93.10%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 4475100
• LOTUS: LTS0171441
• wikiData: Q105348825