Mammeasin A

Details

• Internal ID: 9b3a704f-0f65-4099-a50c-ccd038b83859
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S)-1-[8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-oxochromen-4-yl]propyl] acetate
• SMILES (Canonical): CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C(CC)OC(=O)C)O)CC=C(C)CCC=C(C)C)O
• SMILES (Isomeric): CCCC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2[C@H](CC)OC(=O)C)O)C/C=C(\C)/CCC=C(C)C)O
• InChI: InChI=1S/C28H36O7/c1-7-10-21(30)25-27(33)19(14-13-17(5)12-9-11-16(3)4)26(32)24-20(15-23(31)35-28(24)25)22(8-2)34-18(6)29/h11,13,15,22,32-33H,7-10,12,14H2,1-6H3/b17-13+/t22-/m0/s1
• InChI Key: YSEYMBBIBGSBCM-OEHGHSTBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₇
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24610348 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 6.20

Synonyms

• ((1S)-1-(8-butanoyl-6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-oxochromen-4-yl)propyl) acetate
• [(1S)-1-[8-butanoyl-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2-oxochromen-4-yl]propyl] acetate
• RefChem:155540
• CHEMBL2064606
• SCHEMBL31237997

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	98.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.47%	94.45%
CHEMBL2581	P07339	Cathepsin D	98.19%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	97.16%	92.08%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.77%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.73%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	95.69%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.00%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.57%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.76%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.61%	92.68%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.47%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.12%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.06%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.05%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.89%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.52%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.51%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.41%	96.00%

Plants that contains it

• Mammea siamensis

Cross-Links

• PubChem: 66559530
• NPASS: NPC112829
• ChEMBL: CHEMBL2064606