2-[(E,2R,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-5-methylbenzene-1,4-diol

Details

• Internal ID: 2ad668c2-60d3-4680-8abd-362e32b2bc08
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(E,2R,5S)-5,6-dihydroxy-6-methylhept-3-en-2-yl]-5-methylbenzene-1,4-diol
• SMILES (Canonical): CC1=CC(=C(C=C1O)C(C)C=CC(C(C)(C)O)O)O
• SMILES (Isomeric): CC1=CC(=C(C=C1O)[C@H](C)/C=C/[C@@H](C(C)(C)O)O)O
• InChI: InChI=1S/C15H22O4/c1-9(5-6-14(18)15(3,4)19)11-8-12(16)10(2)7-13(11)17/h5-9,14,16-19H,1-4H3/b6-5+/t9-,14+/m1/s1
• InChI Key: BJFUKZRDSLCCDK-BZBNZMEVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 1.90

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	95.37%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.38%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.39%	97.23%
CHEMBL2581	P07339	Cathepsin D	90.54%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.21%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.31%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	88.30%	91.49%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.96%	93.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	85.49%	90.24%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.96%	93.65%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.88%	100.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.90%	99.15%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 163190070
• LOTUS: LTS0228376
• wikiData: Q104937067