3,4-Seco-Sonderianic Acid

Details

• Internal ID: 1b13ffbd-3d20-44ee-b360-5e3d45e88aa9
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 3-[(1R,2R)-5-ethenyl-7-hydroxy-1,6-dimethyl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoic acid
• InChI: InChI=1S/C20H26O3/c1-6-14-13(4)18(21)11-17-15(14)7-8-16(12(2)3)20(17,5)10-9-19(22)23/h6,11,16,21H,1-2,7-10H2,3-5H3,(H,22,23)/t16-,20-/m1/s1
• InChI Key: HTOAHNGZMIHCSH-OXQOHEQNSA-N
• Popularity: 1 reference 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): 57.50 Ų
• XlogP: 5.30

Synonyms

• CHEMBL476160

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	98.47%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	98.09%	83.82%
CHEMBL2581	P07339	Cathepsin D	96.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.38%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.01%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.92%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	88.13%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.74%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.09%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.80%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.00%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.86%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.72%	95.89%

Plants that contains it

• Trigonostemon viridissimus var. elegantissimus

Cross-Links

• PubChem: 44578763
• LOTUS: LTS0209305
• wikiData: Q105033535