Avarol F

Details

• Internal ID: 25a91d75-8bf5-441b-b05a-231bf8d49067
• Taxonomy: Benzenoids > Phenols > Benzenetriols and derivatives > Hydroxyquinols and derivatives
• IUPAC Name: 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,2,4-triol
• SMILES (Canonical): CC1CCC2(C(C1(C)CC3=C(C=CC(=C3O)O)O)CCC=C2C)C
• SMILES (Isomeric): C[C@H]1CC[C@]2([C@H]([C@]1(C)CC3=C(C=CC(=C3O)O)O)CCC=C2C)C
• InChI: InChI=1S/C21H30O3/c1-13-6-5-7-18-20(13,3)11-10-14(2)21(18,4)12-15-16(22)8-9-17(23)19(15)24/h6,8-9,14,18,22-24H,5,7,10-12H2,1-4H3/t14-,18+,20+,21+/m0/s1
• InChI Key: RKQAGRNQCPPFNA-FEHMIHBQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₃
• Molecular Weight: 330.50 g/mol
• Exact Mass: 330.21949481 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 5.60

Synonyms

• 6'-Hydroxyavarol
• 130203-72-4
• 1,2,4-Benzenetriol, 3-((1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl)-, (1R-(1alpha,2beta,4alphabeta,8aalpha))-
• 3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]benzene-1,2,4-triol
• CHEMBL465488
• DTXSID00156410
• 1,2,4-Benzenetriol, 3-[(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)methyl]-, [1R-(1.alpha.,2.beta.,4.alpha..beta.,8a.alpha.)]-

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	98.17%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.45%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.32%	96.09%
CHEMBL233	P35372	Mu opioid receptor	86.15%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.11%	97.25%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.26%	90.24%
CHEMBL2581	P07339	Cathepsin D	83.99%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.56%	100.00%
CHEMBL4208	P20618	Proteasome component C5	83.31%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.67%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.51%	89.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.72%	93.40%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.11%	91.79%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 452334
• LOTUS: LTS0079485
• wikiData: Q83024473