Madolin U

Details

• Internal ID: 455dc111-9a2d-4472-94e3-965c29b89b89
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4S,8R,9R)-4-hydroxy-5-methylidene-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodec-1(12)-en-11-one
• SMILES (Canonical): CC(=C)C1CCC(=C)C(CCC2=CC1OC2=O)O
• SMILES (Isomeric): CC(=C)[C@H]1CCC(=C)[C@H](CCC2=C[C@H]1OC2=O)O
• InChI: InChI=1S/C15H20O3/c1-9(2)12-6-4-10(3)13(16)7-5-11-8-14(12)18-15(11)17/h8,12-14,16H,1,3-7H2,2H3/t12-,13+,14-/m1/s1
• InChI Key: AHRAJHROHXBDAF-HZSPNIEDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.40

Synonyms

• CHEMBL2333546

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
CHEMBL4040	P28482	MAP kinase ERK2	97.00%	83.82%
CHEMBL2581	P07339	Cathepsin D	91.04%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.06%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.93%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.12%	97.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.59%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.64%	97.09%

Plants that contains it

• Aristolochia mollissima

Cross-Links

• PubChem: 71717615
• LOTUS: LTS0165715
• wikiData: Q104912412