4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-5-[(E)-prop-1-enyl]phenyl]propyl]phenol

Details

• Internal ID: e825c541-340d-4465-b0ca-2829ff074dca
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 4-[(2S)-2-hydroxy-2-[2-(hydroxymethyl)-5-[(E)-prop-1-enyl]phenyl]propyl]phenol
• SMILES (Canonical): CC=CC1=CC(=C(C=C1)CO)C(C)(CC2=CC=C(C=C2)O)O
• SMILES (Isomeric): C/C=C/C1=CC(=C(C=C1)CO)[C@](C)(CC2=CC=C(C=C2)O)O
• InChI: InChI=1S/C19H22O3/c1-3-4-14-5-8-16(13-20)18(11-14)19(2,22)12-15-6-9-17(21)10-7-15/h3-11,20-22H,12-13H2,1-2H3/b4-3+/t19-/m0/s1
• InChI Key: XAMLCBWWKAGTBB-RTLBZRNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₃
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.15689456 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 3.00

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	97.88%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.50%	91.71%
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.54%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.33%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.05%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.72%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	87.44%	98.35%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	83.08%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.89%	89.00%
CHEMBL1977	P11473	Vitamin D receptor	80.45%	99.43%

Plants that contains it

• Krameria lanceolata

Cross-Links

• PubChem: 163193535
• LOTUS: LTS0217217
• wikiData: Q105323992