1beta-hydroxy arbusculin A

Details

• Internal ID: 599d2ecd-a0d2-4d63-8d77-701b9aebb3d5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
• SMILES (Canonical): CC12CCC3C(C1C(CCC2O)(C)O)OC(=O)C3=C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@](CC[C@H]2O)(C)O)OC(=O)C3=C
• InChI: InChI=1S/C15H22O4/c1-8-9-4-6-14(2)10(16)5-7-15(3,18)12(14)11(9)19-13(8)17/h9-12,16,18H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14-,15+/m0/s1
• InChI Key: LVABKRFKENTQBT-SYPGZIFDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.40

Synonyms

• 50301-94-5
• (3aS,5aR,6R,9R,9aS,9bS)-6,9-Dihydroxy-5a,9-dimethyl-3-methylenedecahydronaphtho[1,2-b]furan-2(9bH)-one
• (3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidenedecahydronaphtho[1,2-b]furan-2(3H)-one
• CHEBI:66024
• DTXSID001112589
• Q27134527
• (3aS,5aR,6R,9R,9aS,9bS)-6,9-dihydroxy-5a,9-dimethyl-3-methylidene-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
• (3aS,5aR,6R,9R,9aS,9bS)-Decahydro-6,9-dihydroxy-5a,9-dimethyl-3-methylenenaphtho[1,2-b]furan-2(3H)-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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.44%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.70%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.38%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.59%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.89%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.90%	99.23%
CHEMBL2581	P07339	Cathepsin D	83.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.25%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.60%	95.89%

Plants that contains it

• Tanacetum vulgare

Cross-Links

• PubChem: 25171947
• LOTUS: LTS0115888
• wikiData: Q27134527