3-(7-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl)propanoic acid

Details

• Internal ID: 384dd025-7822-4423-92b4-e92f84d78634
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: 3-(7-hydroxy-1-methyl-6-propan-2-yl-2-prop-1-en-2-yl-3,4-dihydro-2H-naphthalen-1-yl)propanoic acid
• SMILES (Canonical): CC(C)C1=C(C=C2C(=C1)CCC(C2(C)CCC(=O)O)C(=C)C)O
• SMILES (Isomeric): CC(C)C1=C(C=C2C(=C1)CCC(C2(C)CCC(=O)O)C(=C)C)O
• InChI: InChI=1S/C20H28O3/c1-12(2)15-10-14-6-7-16(13(3)4)20(5,9-8-19(22)23)17(14)11-18(15)21/h10-12,16,21H,3,6-9H2,1-2,4-5H3,(H,22,23)
• InChI Key: QMBUAKNMOKTEHM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 5.20

Synonyms

There are no found synonyms.

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	99.54%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.51%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.02%	99.15%
CHEMBL340	P08684	Cytochrome P450 3A4	91.15%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.45%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.77%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.91%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.90%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.36%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.90%	96.47%
CHEMBL217	P14416	Dopamine D2 receptor	82.70%	95.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.45%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	81.89%	93.18%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.31%	100.00%

Plants that contains it

• Petrorhagia dubia
• Prunus buergeriana
• Rosmarinus officinalis
• Spiraea canescens

Cross-Links

• PubChem: 85432094
• LOTUS: LTS0194743
• wikiData: Q104888801