Madolin K

Details

• Internal ID: 23ef28e9-5cb4-494c-97ea-c1ba99b3b0fc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: (1R,2E,6E,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
• SMILES (Canonical): CC1=CCCC(=CC2C(C2(C)CO)CC1)C=O
• SMILES (Isomeric): C/C/1=C\CC/C(=C\[C@@H]2[C@H]([C@]2(C)CO)CC1)/C=O
• InChI: InChI=1S/C15H22O2/c1-11-4-3-5-12(9-16)8-14-13(7-6-11)15(14,2)10-17/h4,8-9,13-14,17H,3,5-7,10H2,1-2H3/b11-4+,12-8+/t13-,14-,15+/m1/s1
• InChI Key: XMOWCTRGIZCHKL-RNRSXWQESA-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: 2.20

Synonyms

• UNII-681I94P4OR
• 681I94P4OR
• 265319-50-4
• CHEMBL2333549
• Q27264194

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.95%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.34%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.76%	100.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.31%	90.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.08%	96.61%
CHEMBL4208	P20618	Proteasome component C5	82.12%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.87%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.83%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%

Plants that contains it

• Aristolochia kaempferi
• Aristolochia mollissima
• Guatteria guianensis

Cross-Links

• PubChem: 71720024
• LOTUS: LTS0078651
• wikiData: Q27264194