(-)-Phaseolin

Details

• Internal ID: 6a8e10e4-a120-47cd-859e-2f20f0515308
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Furanoisoflavonoids > Pterocarpans
• IUPAC Name: (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),20-hexaen-7-ol
• SMILES (Canonical): CC1(CCC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C
• SMILES (Isomeric): CC1(CCC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C
• InChI: InChI=1S/C20H20O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-6,9,15,19,21H,7-8,10H2,1-2H3/t15-,19-/m0/s1
• InChI Key: YAHJJEDSBUXVRQ-KXBFYZLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 3.60

Synonyms

• CHEBI:108
• (6bR,12bR)-3,3-dimethyl-2,3,6b,12b-tetrahydro-1H,7H-chromeno[6',5':4,5]furo[3,2-c]chromen-10-ol

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	98.92%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.19%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.07%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.16%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.01%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.35%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.03%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.87%	89.00%
CHEMBL242	Q92731	Estrogen receptor beta	85.85%	98.35%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.99%	95.89%
CHEMBL2535	P11166	Glucose transporter	83.69%	98.75%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	82.68%	96.42%
CHEMBL233	P35372	Mu opioid receptor	80.81%	97.93%
CHEMBL236	P41143	Delta opioid receptor	80.56%	99.35%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.39%	100.00%
CHEMBL206	P03372	Estrogen receptor alpha	80.06%	97.64%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.00%	89.05%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 121232634
• LOTUS: LTS0105062
• wikiData: Q105345396