Vernomycin B

Details

• Internal ID: a4be13a5-d5e4-4839-99c3-b0aea884febe
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > Furanochromones
• IUPAC Name: 4-methoxy-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]furo[3,2-g]chromen-5-one
• SMILES (Canonical): COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O
• InChI: InChI=1S/C19H20O10/c1-25-18-9-2-3-26-11(9)5-12-14(18)10(21)4-8(28-12)7-27-19-17(24)16(23)15(22)13(6-20)29-19/h2-5,13,15-17,19-20,22-24H,6-7H2,1H3
• InChI Key: SJRACCTZSAUMGO-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₁₀
• Molecular Weight: 408.40 g/mol
• Exact Mass: 408.10564683 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: -0.60

Synonyms

• NSC82907
• Khellosid
• SCHEMBL4740196
• DTXSID50864750
• CHEBI:182309
• Q1740621
• (4-Methoxy-5-oxo-5H-furo[3,2-g][1]benzopyran-7-yl)methyl hexopyranoside
• 4-methoxy-7-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]uro[3,2-g]chromen-5-one

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	99.09%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.09%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.18%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.03%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.01%	98.95%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.76%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.60%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.92%	96.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.29%	94.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.84%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.08%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.66%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.55%	94.45%

Plants that contains it

• Visnaga daucoides

Cross-Links

• PubChem: 28404
• LOTUS: LTS0124025
• wikiData: Q105254492