Versicorin

Details

• Internal ID: 91f4dfef-b534-49b5-93d8-e775bcafc88f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1S,3R,4R,5R,10S,12S)-3-(2-hydroxyethyl)-3-methoxy-4,5,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodeca-6,8-dien-5-ol
• SMILES (Canonical): CC1CC2C3C(=C1)C=CC(C3(C(O2)(CCO)OC)C)(C)O
• SMILES (Isomeric): C[C@H]1C[C@H]2[C@H]3C(=C1)C=C[C@@]([C@@]3([C@](O2)(CCO)OC)C)(C)O
• InChI: InChI=1S/C17H26O4/c1-11-9-12-5-6-15(2,19)16(3)14(12)13(10-11)21-17(16,20-4)7-8-18/h5-6,9,11,13-14,18-19H,7-8,10H2,1-4H3/t11-,13+,14-,15-,16-,17-/m1/s1
• InChI Key: BKKVQYQKBXOJNU-MYXGDXFVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.20

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	97.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.23%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.36%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.95%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	87.19%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	86.25%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.67%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.20%	91.07%
CHEMBL4208	P20618	Proteasome component C5	80.82%	90.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.11%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587042
• LOTUS: LTS0070209
• wikiData: Q77520157