Melitensin

Details

• Internal ID: 4a7a1d4d-5b8b-4d79-94bd-c6af7cdc0a3f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (3S,3aR,4S,6S,7R,7aR)-6-ethenyl-4-hydroxy-7-(3-hydroxyprop-1-en-2-yl)-3,6-dimethyl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-one
• SMILES (Canonical): CC1C2C(CC(C(C2OC1=O)C(=C)CO)(C)C=C)O
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H](C[C@@]([C@@H]([C@H]2OC1=O)C(=C)CO)(C)C=C)O
• InChI: InChI=1S/C15H22O4/c1-5-15(4)6-10(17)11-9(3)14(18)19-13(11)12(15)8(2)7-16/h5,9-13,16-17H,1-2,6-7H2,3-4H3/t9-,10-,11+,12+,13-,15+/m0/s1
• InChI Key: BJNRYKWHTCAVLA-JSXSYOHWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.90

Synonyms

• CHEMBL513441
• MEGxp0_000791
• ACon1_000762
• NCGC00169384-01
• (3S,3aR,4S,6S,7R,7aR)-4-hydroxy-7-[1-(hydroxymethyl)vinyl]-3,6-dimethyl-6-vinyl-3,3a,4,5,7,7a-hexahydrobenzofuran-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	96.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.52%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	89.54%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.26%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	88.21%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.08%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.84%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.73%	89.00%
CHEMBL2581	P07339	Cathepsin D	81.68%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.40%	94.45%

Plants that contains it

• Centaurea aspera
• Centaurea calcitrapa
• Centaurea napifolia
• Centaurea pullata
• Onopordum laconicum
• Onopordum myriacanthum
• Onopordum tauricum

Cross-Links

• PubChem: 14162547
• LOTUS: LTS0097615
• wikiData: Q104397397