Duartin

Details

• Internal ID: 5a4b70cd-0884-453b-9e65-2bf40034236a
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
• IUPAC Name: (3R)-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol
• SMILES (Canonical): COC1=C(C(=C(C=C1)C2CC3=C(C(=C(C=C3)O)OC)OC2)OC)O
• SMILES (Isomeric): COC1=C(C(=C(C=C1)[C@H]2CC3=C(C(=C(C=C3)O)OC)OC2)OC)O
• InChI: InChI=1S/C18H20O6/c1-21-14-7-5-12(17(22-2)15(14)20)11-8-10-4-6-13(19)18(23-3)16(10)24-9-11/h4-7,11,19-20H,8-9H2,1-3H3/t11-/m0/s1
• InChI Key: QVVPJFBYFYYVDM-NSHDSACASA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 2.90

Synonyms

• 101311-04-0
• (3R)-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-methoxy-3,4-dihydro-2H-chromen-7-ol
• DTXSID60143841
• RefChem:135942
• DTXCID9066332
• 7,3'-Dihydroxy-8,2',4'-trimethoxyisoflavan
• UM-9
• Spectrum_000810
• SpecPlus_000888
• Spectrum4_001602
• Spectrum5_000323
• KBioGR_001943
• KBioSS_001290
• DivK1c_006984
• orb1737858
• GTPL11858
• KBio1_001928
• KBio2_001290
• KBio2_003858
• KBio2_006426
• GLXC-25963
• 2H-1-Benzopyran-7-ol, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-8-methoxy-, (R)-
• (3R)-3-(3-HYDROXY-2,4-DIMETHOXYPHENYL)-8-METHOXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-7-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	95.08%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.41%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.70%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.76%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.05%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.46%	99.15%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	87.39%	94.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.79%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.17%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.91%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.64%	94.00%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	84.47%	82.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.34%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.00%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.26%	93.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.38%	98.11%
CHEMBL2581	P07339	Cathepsin D	80.86%	98.95%

Plants that contains it

• Dalbergia odorifera
• Machaerium acutifolium

Cross-Links

• PubChem: 127790
• LOTUS: LTS0079811
• wikiData: Q83007850