(2S)-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-ol

Details

• Internal ID: 2c8b2c73-d273-45b2-bf2f-264fa1b6e508
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2S)-2-methyl-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-6-ol
• SMILES (Canonical): CC(=CCCC1(CCC2=C(O1)C=CC(=C2)O)C)C
• SMILES (Isomeric): CC(=CCC[C@]1(CCC2=C(O1)C=CC(=C2)O)C)C
• InChI: InChI=1S/C16H22O2/c1-12(2)5-4-9-16(3)10-8-13-11-14(17)6-7-15(13)18-16/h5-7,11,17H,4,8-10H2,1-3H3/t16-/m0/s1
• InChI Key: DQTRQLFOZHHUHJ-INIZCTEOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₂
• Molecular Weight: 246.34 g/mol
• Exact Mass: 246.161979940 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 4.50

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	99.43%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.22%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.01%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.92%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.90%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	90.10%	98.35%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.78%	93.40%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.14%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.33%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.11%	100.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.41%	85.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.86%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 124355581
• LOTUS: LTS0110143
• wikiData: Q104987144