4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde

Details

• Internal ID: 475051e5-cf91-46a1-a250-84b7a99fe184
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: 4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
• InChI: InChI=1S/C15H24O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,7,9,11-14,17-18H,5-6,8H2,1-3H3
• InChI Key: MABZIKXHSLOMDZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.30

Synonyms

• 100288-35-5
• 4-hydroxy-5-(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulene-6-carbaldehyde
• 8,14-Dihydroxy-4(6)-lactaren-5-al

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.60%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.34%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.93%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	80.82%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14412873
• LOTUS: LTS0031284
• wikiData: Q104171497