3-Oxomarrubiin

Details

• Internal ID: 0278c600-27e7-47f0-ae70-20da544d32a6
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (1R,4R,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5-dione
• SMILES (Canonical): CC1CC2C3C(C1(CCC4=COC=C4)O)(CCC(=O)C3(C(=O)O2)C)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]2[C@@H]3[C@@]([C@]1(CCC4=COC=C4)O)(CCC(=O)[C@@]3(C(=O)O2)C)C
• InChI: InChI=1S/C20H26O5/c1-12-10-14-16-18(2,7-5-15(21)19(16,3)17(22)25-14)20(12,23)8-4-13-6-9-24-11-13/h6,9,11-12,14,16,23H,4-5,7-8,10H2,1-3H3/t12-,14-,16-,18+,19+,20-/m1/s1
• InChI Key: NMTGXAKMAWZRIF-YCXIAQJUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₅
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.17802393 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 2.80

Synonyms

• 19898-90-9
• (1R,4R,8S,9R,10R,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecane-3,5-dione

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.54%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.52%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.74%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.71%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.90%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	89.89%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.91%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.32%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.59%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.83%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%

Plants that contains it

• Delphinium peregrinum
• Leucas neufliseana
• Marrubium friwaldskyanum
• Marrubium peregrinum
• Marrubium thessalum
• Marrubium velutinum

Cross-Links

• PubChem: 7091745
• LOTUS: LTS0169149
• wikiData: Q104396763