Deacylcynaropicrin

Details

• Internal ID: 336c7192-3ab4-454d-b871-5a62198fdd02
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
• IUPAC Name: 4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
• SMILES (Canonical): C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)O
• SMILES (Isomeric): C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)O
• InChI: InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2
• InChI Key: VPRPYNVJJXOFKZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.30

Synonyms

• 4,8-Dihydroxy-3,6,9-trimethylene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno(4,5-b)furan-2-one
• SCHEMBL10307509

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	91.54%	91.11%
CHEMBL308	P06493	Cyclin-dependent kinase 1	91.01%	91.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.71%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.42%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.21%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.99%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.78%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.85%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.18%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%

Plants that contains it

• Andryala integrifolia
• Centaurea behen
• Centaurea collina
• Centaurea deflexa
• Centaurea kotschyi
• Centaurea scoparia
• Cheirolophus canariensis
• Cousinia canescens
• Crepis capillaris
• Crepis tectorum
• Cyclolepis genistoides
• Himalaiella deltoidea
• Ixeridium dentatum subsp. dentatum
• Pseudostifftia kingii
• Soroseris hookeriana
• Vernonanthura montevidensis

Cross-Links

• PubChem: 3084544
• LOTUS: LTS0200346
• wikiData: Q105290953