2,7-Dihydroxy-4-isopropyl-6-methylnaphthalene-1-carbaldehyde

Details

• Internal ID: 383b8021-6b2e-495b-a9b2-0706f3001168
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2,7-dihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
• SMILES (Canonical): CC1=CC2=C(C=C1O)C(=C(C=C2C(C)C)O)C=O
• SMILES (Isomeric): CC1=CC2=C(C=C1O)C(=C(C=C2C(C)C)O)C=O
• InChI: InChI=1S/C15H16O3/c1-8(2)10-5-15(18)13(7-16)12-6-14(17)9(3)4-11(10)12/h4-8,17-18H,1-3H3
• InChI Key: GBYIRCXHWOBGHE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.00

Synonyms

• 2,7-Dihydroxy-4-isopropyl-6-methylnaphthalene-1-carbaldehyde

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
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	97.40%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.11%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.08%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	91.03%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.20%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.14%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.31%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.17%	93.56%

Plants that contains it

• Alangium chinense

Cross-Links

• PubChem: 71726175
• NPASS: NPC41847
• ChEMBL: CHEMBL2386315
• LOTUS: LTS0001895
• wikiData: Q105006144