6-hydroxy-5-(hydroxymethyl)-4a-methyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one

Details

• Internal ID: fbeafd93-da87-4e77-904c-cee0dd8f764b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: 6-hydroxy-5-(hydroxymethyl)-4a-methyl-3-propan-2-ylidene-5,6,7,8-tetrahydro-4H-naphthalen-2-one
• InChI: InChI=1S/C15H22O3/c1-9(2)11-7-15(3)10(6-14(11)18)4-5-13(17)12(15)8-16/h6,12-13,16-17H,4-5,7-8H2,1-3H3
• InChI Key: AIXQTGFSNZUXLM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.10

Synonyms

There are no found synonyms.

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
CHEMBL4040	P28482	MAP kinase ERK2	99.03%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.02%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	92.72%	95.93%
CHEMBL2581	P07339	Cathepsin D	92.59%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.52%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.23%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.46%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.56%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.03%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.44%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.41%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	80.16%	98.59%

Plants that contains it

• Picea rubens

Cross-Links

• PubChem: 162847788
• LOTUS: LTS0130273
• wikiData: Q104913035