Isoalbrassitriol

Details

• Internal ID: 5fd875c7-2db2-407e-91b4-8ee2ab761135
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
• IUPAC Name: (1R,2S,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalene-1,2-diol
• SMILES (Canonical): CC1(CCCC2(C1CCC(C2(CO)O)(C)O)C)C
• SMILES (Isomeric): C[C@]12CCCC([C@@H]1CC[C@]([C@@]2(CO)O)(C)O)(C)C
• InChI: InChI=1S/C15H28O3/c1-12(2)7-5-8-13(3)11(12)6-9-14(4,17)15(13,18)10-16/h11,16-18H,5-10H2,1-4H3/t11-,13-,14-,15-/m0/s1
• InChI Key: BYRITOMZXUTYAC-MXAVVETBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₃
• Molecular Weight: 256.38 g/mol
• Exact Mass: 256.20384475 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 2.70

Synonyms

• Isoalbrassitriol
• DTXSID00911728
• A804702
• 1-(Hydroxymethyl)-2,5,5,8a-tetramethyldecahydronaphthalene-1,2-diol
• (1R,2S,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-decalin-1,2-diol
• 1,2-Naphthalenediol, decahydro-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-, (1R,2S,4aS,8aS)-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.13%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.94%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.37%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.33%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.95%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.92%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.36%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.07%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.27%	92.94%
CHEMBL1871	P10275	Androgen Receptor	80.14%	96.43%

Plants that contains it

• Solidago altissima
• Solidago nemoralis

Cross-Links

• PubChem: 184224
• LOTUS: LTS0018851
• wikiData: Q104969535