3,8-Dihydroxy-6-methoxy-7(11)-eremophilen-12,8-olide

Details

• Internal ID: 5a2b6c11-7f6f-4a40-95db-6414b96a2c6c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 6,9a-dihydroxy-4-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C16H24O5/c1-8-12-13(20-4)15(3)9(2)11(17)6-5-10(15)7-16(12,19)21-14(8)18/h9-11,13,17,19H,5-7H2,1-4H3
• InChI Key: PVRCOBIICILOMH-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₅
• Molecular Weight: 296.36 g/mol
• Exact Mass: 296.16237386 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 0.80

Synonyms

• CHEBI:174828
• 6,9a-dihydroxy-4-methoxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-2-one

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	98.39%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.77%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.64%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.59%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.25%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.31%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.66%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.23%	97.14%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.37%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.12%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%

Plants that contains it

• Petasites japonicus

Cross-Links

• PubChem: 85265509
• LOTUS: LTS0085613
• wikiData: Q105215567