9-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one

Details

• Internal ID: 992bff1e-d62e-48af-bc2a-6a8ec130667b
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 8-hydroxypsoralens
• IUPAC Name: 9-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one
• SMILES (Canonical): C1=COC2=C(C3=C(C=C21)C(=CC(=O)O3)OC4C(C(C(C(O4)CO)O)O)O)O
• SMILES (Isomeric): C1=COC2=C(C3=C(C=C21)C(=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
• InChI: InChI=1S/C17H16O10/c18-5-9-11(20)12(21)13(22)17(26-9)25-8-4-10(19)27-16-7(8)3-6-1-2-24-15(6)14(16)23/h1-4,9,11-13,17-18,20-23H,5H2/t9-,11-,12+,13-,17-/m1/s1
• InChI Key: SMPLYOZYHXWECX-FMKPUTLISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₁₀
• Molecular Weight: 380.30 g/mol
• Exact Mass: 380.07434670 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: -0.50

Synonyms

There are no found synonyms.

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	99.59%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.64%	94.00%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	92.99%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	89.98%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.88%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.08%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.04%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.34%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.30%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.20%	99.15%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.20%	95.83%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.88%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.37%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.07%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	81.28%	91.49%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.58%	90.71%

Plants that contains it

• Alocasia macrorrhizos

Cross-Links

• PubChem: 163047640
• LOTUS: LTS0176724
• wikiData: Q105256085