3,4-Seco-Sonderianol

Details

• Internal ID: 078976fa-ca00-42cb-b954-19a79a9e382d
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: methyl 3-[(1R,2R)-5-ethenyl-7-hydroxy-1,6-dimethyl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate
• SMILES (Canonical): CC1=C(C=C2C(=C1C=C)CCC(C2(C)CCC(=O)OC)C(=C)C)O
• SMILES (Isomeric): CC1=C(C=C2C(=C1C=C)CC[C@@H]([C@@]2(C)CCC(=O)OC)C(=C)C)O
• InChI: InChI=1S/C21H28O3/c1-7-15-14(4)19(22)12-18-16(15)8-9-17(13(2)3)21(18,5)11-10-20(23)24-6/h7,12,17,22H,1-2,8-11H2,3-6H3/t17-,21-/m1/s1
• InChI Key: CXOXYGZFBDGZJN-DYESRHJHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₃
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.60

Synonyms

• CHEBI:69176
• CHEMBL476159
• Q27137516
• methyl 3-[(1R,2R)-5-ethenyl-7-hydroxy-1,6-dimethyl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl]propanoate

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	99.40%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	97.90%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.59%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.56%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.57%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	89.33%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.68%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.17%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.70%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.75%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.50%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.49%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.26%	93.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.13%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.05%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.87%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.42%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.28%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.47%	96.90%

Plants that contains it

• Croton sonderianus
• Trigonostemon chinensis
• Trigonostemon flavidus

Cross-Links

• PubChem: 25033520
• LOTUS: LTS0125779
• wikiData: Q27137516