(2S)-2-(2-hydroxy-4-methylphenyl)propane-1,2-diol

Details

• Internal ID: d49deb1c-addc-46b8-a019-c48c664cbc69
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: (2S)-2-(2-hydroxy-4-methylphenyl)propane-1,2-diol
• SMILES (Canonical): CC1=CC(=C(C=C1)C(C)(CO)O)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)[C@@](C)(CO)O)O
• InChI: InChI=1S/C10H14O3/c1-7-3-4-8(9(12)5-7)10(2,13)6-11/h3-5,11-13H,6H2,1-2H3/t10-/m1/s1
• InChI Key: KKYPICOTQOIXKR-SNVBAGLBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 1.10

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
CHEMBL3401	O75469	Pregnane X receptor	92.20%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	88.38%	90.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.25%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.01%	96.09%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	81.87%	94.01%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.67%	89.62%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.02%	97.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.91%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	80.56%	83.82%

Plants that contains it

• Eupatorium tashiroi

Cross-Links

• PubChem: 162997120
• LOTUS: LTS0094245
• wikiData: Q105142444