2,7-Dihydroxycadalene

Details

• Internal ID: b9051735-dbb0-476c-8f1e-f04b81edcbe7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1,6-dimethyl-4-propan-2-ylnaphthalene-2,7-diol
• InChI: InChI=1S/C15H18O2/c1-8(2)11-6-15(17)10(4)12-7-14(16)9(3)5-13(11)12/h5-8,16-17H,1-4H3
• InChI Key: OKOXDXHTJZNGOM-UHFFFAOYSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.30

Synonyms

• 2,7-Naphthalenediol, 1,6-dimethyl-4-(1-methylethyl)-
• UNII-H23201Y25U
• H23201Y25U
• DTXSID30228114
• RefChem:83421
• 1,6-dimethyl-4-propan-2-ylnaphthalene-2,7-diol
• DTXCID50150605
• 77401-25-3
• SCHEMBL7610050
• CHEMBL2386325
• Q27279534

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	94.28%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.23%	99.15%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.97%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.35%	93.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.20%	97.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.13%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.09%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.04%	93.65%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.85%	93.40%

Plants that contains it

• Alangium chinense
• Gossypium hirsutum

Cross-Links

• PubChem: 157057
• NPASS: NPC151537
• ChEMBL: CHEMBL2386325
• LOTUS: LTS0261588
• wikiData: Q27279534