Bohlmann K2631

Details

• Internal ID: f02fbd83-2888-4c70-a388-0573ebaedf96
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: 5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
• SMILES (Canonical): CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C
• SMILES (Isomeric): CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C
• InChI: InChI=1S/C15H20O2/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,11,13H,2,4-6,8H2,1,3H3
• InChI Key: PXOYOCNNSUAQNS-UHFFFAOYSA-N
• Popularity: 4 references 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: 3.70

Synonyms

• EINECS 215-803-3
• (+)-Alantolactone
• 1407-14-3
• NSC302289
• Alantic anhydride
• 5,8a-dimethyl-3-methylene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f]benzofuran-2-one
• (3aR,5S,8aR,9aR)-5,8a-Dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzoxol-2-one
• SR-01000314259
• Alantolacetone
• Helenine?
• Putative_Alantolactone
• BAS 00674051
• CHEMBL8831
• SCHEMBL15944429
• DTXSID20871754
• CHEBI:177830
• PXOYOCNNSUAQNS-UHFFFAOYSA-N
• AKOS000635321
• NSC-302289
• 5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
• 80367-94-8
• LS-14417
• NCI60_002544
• FT-0653947
• A830281
• SR-01000314259-1
• SR-01000314259-2
• 5,8a-Dimethyl-3-methylidene-3a,5,6,7,8,8a,9,9a-octahydronaphtho[2,3-b]furan-2(3H)-one
• 5,8a-dimethyl-3-methylidene-5,6,7,8,9,9a-hexahydro-3aH-benzo[][1]benzouran-2-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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.76%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.55%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.88%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.22%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.58%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.76%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	84.69%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.44%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.02%	92.94%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.15%	93.03%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.76%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.83%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.58%	97.14%

Plants that contains it

• Abutilon indicum
• Ajania fruticulosa
• Aucklandia costus
• Geigeria brevifolia
• Inula helenium
• Inula japonica
• Inula magnifica
• Inula racemosa
• Klasea latifolia
• Spilanthes leiocarpa
• Zinnia elegans

Cross-Links

• PubChem: 327378
• LOTUS: LTS0185122
• wikiData: Q105216305