Arbusculin B

Details

• Internal ID: b3f677a9-a671-47a5-9020-afb2d24746b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (3aS,5aR,9bS)-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
• SMILES (Canonical): CC1=C2C3C(CCC2(CCC1)C)C(=C)C(=O)O3
• SMILES (Isomeric): CC1=C2[C@@H]3[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)O3
• InChI: InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h11,13H,2,4-8H2,1,3H3/t11-,13-,15+/m0/s1
• InChI Key: PJPHIAMRKUNVSU-CORIIIEPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10

Synonyms

• Arbusculin B
• gamma-Cyclocostunolide
• 3a,4,5,5a,6,7,8,9b-Octahydro-5a,9-dimethyl-3-methylenenaphtho(1,2-b)furan-2(3H)-one (3aS-(3aalpha,5abeta,9bbeta))-
• MEGxp0_001635
• ACon0_000566
• DTXSID80946992
• Eudesma-4,11(13)-dien-12-oic acid, 6-alpha-hydroxy-, gamma-lactone
• Naphtho(1,2-b)furan-2(3H)-one, 3a,4,5,5a,6,7,8,9b-octahydro-5a,9-dimethyl-3-methylene-, (3aS-(3aalpha,5abeta,9bbeta))-
• 5a,9-Dimethyl-3-methylidene-3a,4,5,5a,6,7,8,9b-octahydronaphtho[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	92.28%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.07%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.45%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.21%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.43%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.04%	94.45%
CHEMBL3012	Q13946	Phosphodiesterase 7A	84.73%	99.29%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.83%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.46%	93.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.41%	93.04%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.56%	96.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.08%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.60%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%

Plants that contains it

• Bidens subalternans
• Critonia morifolia
• Frullania muscicola
• Frullania nisquallensis
• Frullania serrata
• Frullania tamarisci
• Frullania usamiensis
• Oxylobus arbutifolius
• Oxylobus oaxacanus
• Verbesina persicifolia

Cross-Links

• PubChem: 161442
• LOTUS: LTS0071882
• wikiData: Q82924740