12-Hydroxy-chiloscyphone

Details

• Internal ID: 399c3893-5a7c-4acc-8fe8-fb236c721f07
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one
• InChI: InChI=1S/C15H22O2/c1-10(9-16)14(17)13-8-7-12-6-4-5-11(2)15(12,13)3/h6,11,13,16H,1,4-5,7-9H2,2-3H3/t11-,13+,15+/m0/s1
• InChI Key: NEUJHRQRRDXWQD-NJZAAPMLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.40

Synonyms

• 1-[(1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl]-2-(hydroxymethyl)prop-2-en-1-one
• 1-((1S,7S,7aS)-7,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-1-yl)-2-(hydroxymethyl)prop-2-en-1-one
• RefChem:78211
• 12-hydroxychiloscyphone
• CHEMBL458849
• SCHEMBL31237581
• CHEBI:196150
• LMPR0103260001

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	95.87%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.77%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.93%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.75%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.61%	83.82%
CHEMBL2581	P07339	Cathepsin D	88.40%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.66%	97.25%
CHEMBL4072	P07858	Cathepsin B	83.72%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.86%	95.56%

Plants that contains it

• Chiloscyphus polyanthos var. rivularis

Cross-Links

• PubChem: 10243131
• NPASS: NPC7232
• ChEMBL: CHEMBL458849