Parthenicin

Details

• Internal ID: 3bccfa83-b71b-4bcd-890c-83b7576bb123
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides
• IUPAC Name: 6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
• SMILES (Canonical): CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C
• SMILES (Isomeric): CC1CCC2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C
• InChI: InChI=1S/C15H18O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h6-8,10,12,18H,2,4-5H2,1,3H3
• InChI Key: LLQCRTZROWMVOL-UHFFFAOYSA-N
• Popularity: 11 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): 63.60 Ų
• XlogP: 1.30

Synonyms

• MLS002694604
• NSC85239
• SMR001560529
• 6a-hydroxy-6,9a-dimethyl-3-methylidene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
• 6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
• NSC-85239
• 6a-Hydroxy-6,9a-dimethyl-3-methylene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione
• cid_257275
• CHEMBL1869439
• BDBM97034
• DTXSID60871713
• NCGC00246887-01
• NCI60_041873
• 10.alpha.H-Ambrosa-2, 1,6.beta.-dihydroxy-4-oxo-, .gamma.-lactone
• 6,9a-dimethyl-3-methylidene-6a-oxidanyl-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-dione
• 6a-hydroxy-6,9a-dimethyl-3-methylene-4,5,6,9b-tetrahydro-3aH-azuleno[8,7-b]furan-2,9-quinone
• 6a-Hydroxy-6,9a-dimethyl-3-methylidene-3,3a,4,5,6,6a,9a,9b-octahydroazuleno[4,5-b]furan-2,9-dione
• Azuleno[4,9-dione, 3,3a,4,5,6,6a,9a,9b-octahydro-6a-hydroxy-6,9a-dimethyl-3-methylene-, [3aS-(3a.alpha.,6.beta.,6a.alpha.,9a.beta.,9b.alpha.)]-

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	96.61%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.69%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.24%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.10%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.19%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.27%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.72%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.67%	97.14%
CHEMBL2581	P07339	Cathepsin D	81.23%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.98%	100.00%

Plants that contains it

• Ambrosia artemisiifolia
• Ambrosia psilostachya
• Dichrocephala integrifolia
• Parthenium confertum
• Parthenium hysterophorus

Cross-Links

• PubChem: 257275
• LOTUS: LTS0203893
• wikiData: Q105153663