Potamogetonin

Details

• Internal ID: a838fafe-1f21-4517-8dcb-55ccc2b271a0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: (1R,2R,6R,7R)-2-[2-(furan-3-yl)ethyl]-7-methyl-3-methylidene-9-oxatricyclo[5.3.3.01,6]tridecan-10-one
• SMILES (Canonical): CC12CCCC3(C1CCC(=C)C3CCC4=COC=C4)C(=O)OC2
• SMILES (Isomeric): C[C@@]12CCC[C@@]3([C@@H]1CCC(=C)[C@H]3CCC4=COC=C4)C(=O)OC2
• InChI: InChI=1S/C20H26O3/c1-14-4-7-17-19(2)9-3-10-20(17,18(21)23-13-19)16(14)6-5-15-8-11-22-12-15/h8,11-12,16-17H,1,3-7,9-10,13H2,2H3/t16-,17-,19+,20-/m1/s1
• InChI Key: GWSYJSBQYQWLDU-IZBJGVDFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.18819469 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.30

Synonyms

• CHEMBL478962
• 2-(3-furyl)ethyl-methyl-methylene-[?]one
• 3H-4,8a-Propano-1H-2-benzopyran-1-one, 8-[2-(3-furanyl)ethyl]hexahydro-4-methyl-7-methylene-, (4R,4aR,8R,8aR)-

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	97.72%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.17%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.08%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.97%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.38%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.83%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.51%	94.80%
CHEMBL2039	P27338	Monoamine oxidase B	87.37%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.08%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.69%	100.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	84.20%	91.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.02%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.69%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.53%	92.62%
CHEMBL1902	P62942	FK506-binding protein 1A	82.66%	97.05%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.36%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.99%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.35%	96.09%

Plants that contains it

• Potamogeton natans
• Potamogeton nodosus
• Volkameria inermis

Cross-Links

• PubChem: 5742898
• LOTUS: LTS0084524
• wikiData: Q104991036