3,4-O-dimethylcedrusin

Details

• Internal ID: 2cb7c920-06c6-4210-b0f0-ad36d88bfda1
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 3-[(2R,3S)-2-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propan-1-ol
• SMILES (Canonical): COC1=C(C=C(C=C1)C2C(C3=C(O2)C(=CC(=C3)CCCO)OC)CO)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)CCCO)OC)CO)OC
• InChI: InChI=1S/C21H26O6/c1-24-17-7-6-14(11-18(17)25-2)20-16(12-23)15-9-13(5-4-8-22)10-19(26-3)21(15)27-20/h6-7,9-11,16,20,22-23H,4-5,8,12H2,1-3H3/t16-,20+/m1/s1
• InChI Key: UVPCDEDIFJYIPT-UZLBHIALSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₆
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.17293854 g/mol
• Topological Polar Surface Area (TPSA): 77.40 Ų
• XlogP: 2.40

Synonyms

• MEGxp0_000593
• SCHEMBL20702804
• ACon1_000948
• AKOS040763511
• NCGC00169201-01
• BRD-K20652055-001-01-1

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.92%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.78%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	94.07%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.60%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.54%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.52%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.00%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.61%	95.89%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.16%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.11%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.28%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.18%	98.75%

Plants that contains it

• Magnolia denudata

Cross-Links

• PubChem: 10833220
• LOTUS: LTS0196770
• wikiData: Q105280024