Vicolide A

Details

• Internal ID: b15f7d6f-a92c-47ae-b0b1-3ceefbe9094e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: [(3aR,4R,5R,6R,6aS,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2C(C3C(C1O)C(=C)C(=O)O3)C(=CC2=O)C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@H]2[C@@H]([C@@H]3[C@@H]([C@H]1O)C(=C)C(=O)O3)C(=CC2=O)C)C
• InChI: InChI=1S/C20H24O6/c1-6-8(2)19(23)25-17-10(4)14-12(21)7-9(3)13(14)18-15(16(17)22)11(5)20(24)26-18/h6-7,10,13-18,22H,5H2,1-4H3/b8-6-/t10-,13+,14-,15-,16-,17-,18-/m1/s1
• InChI Key: AECULMKGNBGPKV-AYTVTPGNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.80

Synonyms

• CHEMBL2269926

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	93.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.36%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.85%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.27%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.53%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.15%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.57%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.42%	94.80%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.12%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.31%	94.45%

Plants that contains it

• Vicoa indica

Cross-Links

• PubChem: 9998617
• LOTUS: LTS0055727
• wikiData: Q104909972