Divaricatol

Details

• Internal ID: 845858fe-f766-4a72-9e2b-ccfab5aed881
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: [(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
• InChI: InChI=1S/C17H18O7/c1-8(19)22-14-5-10-12(24-17(14,2)3)6-13-15(16(10)21)11(20)4-9(7-18)23-13/h4,6,14,18,21H,5,7H2,1-3H3/t14-/m0/s1
• InChI Key: DJEFKGJBMQEDCR-AWEZNQCLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₇
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.10525291 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.40

Synonyms

• ((3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano(3,2-g)chromen-3-yl) acetate
• [(3S)-5-hydroxy-8-(hydroxymethyl)-2,2-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
• RefChem:135242
• 331433-08-0
• SCHEMBL29703818

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	99.79%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.83%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.31%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.81%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.29%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.32%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.11%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.56%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.95%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.83%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.73%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.49%	97.09%

Plants that contains it

• Saposhnikovia divaricata

Cross-Links

• PubChem: 9974111
• NPASS: NPC115694
• LOTUS: LTS0223616
• wikiData: Q104982055