Madolin T

Details

• Internal ID: 8ca1207a-6191-460e-a6d4-98f38149f169
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: [(1R,2E,6E,10R,11S)-3-formyl-7,11-dimethyl-11-bicyclo[8.1.0]undeca-2,6-dienyl]methyl acetate
• SMILES (Canonical): CC1=CCCC(=CC2C(C2(C)COC(=O)C)CC1)C=O
• SMILES (Isomeric): C/C/1=C\CC/C(=C\[C@@H]2[C@H]([C@]2(C)COC(=O)C)CC1)/C=O
• InChI: InChI=1S/C17H24O3/c1-12-5-4-6-14(10-18)9-16-15(8-7-12)17(16,3)11-20-13(2)19/h5,9-10,15-16H,4,6-8,11H2,1-3H3/b12-5+,14-9+/t15-,16-,17+/m1/s1
• InChI Key: RBYAXSDAQKDGTH-AMXQQSCXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.80

Synonyms

• CHEMBL2333550

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	97.28%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.15%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.15%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.34%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.04%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.33%	100.00%
CHEMBL5028	O14672	ADAM10	85.05%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.92%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.10%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.66%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.78%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.36%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.31%	98.95%

Plants that contains it

• Aristolochia mollissima

Cross-Links

• PubChem: 71720025
• LOTUS: LTS0062997
• wikiData: Q105233419