Demethylvestitol

Details

• Internal ID: 38dc7da7-3857-47f8-b7cd-ae1e8aab6b04
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols
• IUPAC Name: 4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol
• SMILES (Canonical): C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O
• SMILES (Isomeric): C1C(COC2=C1C=CC(=C2)O)C3=C(C=C(C=C3)O)O
• InChI: InChI=1S/C15H14O4/c16-11-3-4-13(14(18)6-11)10-5-9-1-2-12(17)7-15(9)19-8-10/h1-4,6-7,10,16-18H,5,8H2
• InChI Key: CJZBXHPHEBCWLV-UHFFFAOYSA-N
• Popularity: 208 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 2.60

Synonyms

• 65332-45-8
• 2',4',7-Trihydroxyisoflavan
• Demethylvestitol, (+/-)-
• 7,2',4'-Trihydroxyisoflavan
• 4-(7-hydroxy-3,4-dihydro-2H-chromen-3-yl)benzene-1,3-diol
• 1,3-Benzenediol, 4-(3,4-dihydro-7-hydroxy-2H-1-benzopyran-3-yl)-
• 3YG211N26G
• UNII-3YG211N26G
• Pipecuronium, Dibromide
• (+/-)-demethylvestitol
• SCHEMBL9276561
• CHEBI:174377
• CJZBXHPHEBCWLV-UHFFFAOYSA-N
• Pipecuronium bromide (USAN/INN)
• DTXSID101316570
• HY-N3725
• LMPK12080027
• AKOS032948995
• Pipecuronium bromide [USAN:BAN:INN]
• CS-0024119
• Q27258206
• 3,4-Dihydro-3-(2,4-dihydroxyphenyl)-7-hydroxy-2H-1-benzopyran
• 4-(7-Hydroxy-3,4-dihydro-2H-chromen-3-yl)-1,3-benzenediol #
• 4-(3,4-Dihydro-7-hydroxy-2H-1-benzopyran-4-yl)-1,3-benzenediol, 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.04%	91.11%
CHEMBL236	P41143	Delta opioid receptor	94.89%	99.35%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.79%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.82%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.37%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	87.48%	95.62%
CHEMBL233	P35372	Mu opioid receptor	86.93%	97.93%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	86.56%	83.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.09%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.47%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.93%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.45%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.18%	94.45%
CHEMBL1951	P21397	Monoamine oxidase A	83.55%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.20%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.20%	99.15%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.46%	85.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.40%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.05%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.62%	99.17%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.28%	91.79%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.81%	100.00%

Plants that contains it

• Caragana tibetica
• Endosamara racemosa
• Lotus edulis
• Phaseolus coccineus
• Phaseolus vulgaris
• Vigna angularis
• Vigna mungo

Cross-Links

• PubChem: 585939
• LOTUS: LTS0215797
• wikiData: Q27258206