2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one

Details

• Internal ID: b0434656-9ca5-45b7-a14a-4c2f010492de
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > Furanochromones
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-4-methoxy-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydrofuro[3,2-g]chromen-5-one
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C(=O)C=C(O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• InChI: InChI=1S/C22H28O11/c1-22(2,28)15-5-10-12(32-15)6-13-16(20(10)29-3)11(24)4-9(31-13)8-30-21-19(27)18(26)17(25)14(7-23)33-21/h4,6,14-15,17-19,21,23,25-28H,5,7-8H2,1-3H3/t14-,15?,17-,18+,19-,21-/m1/s1
• InChI Key: XIUVHOSBSDYXRG-RZMKGNTASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₈O₁₁
• Molecular Weight: 468.40 g/mol
• Exact Mass: 468.16316171 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: -0.90

Synonyms

• ACon1_000472
• NCGC00169046-01
• BRD-A58428623-001-01-6

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	99.39%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.10%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.20%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.17%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.85%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.43%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.68%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.70%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.04%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.41%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.77%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.84%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.28%	86.92%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.47%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.77%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.95%	95.89%

Plants that contains it

• Lycoris radiata
• Narcissus tazetta
• Ostericum grossiserratum
• Saposhnikovia divaricata

Cross-Links

• PubChem: 11968852
• NPASS: NPC118246
• LOTUS: LTS0221842
• wikiData: Q105328753