Mammeasin B

Details

• Internal ID: 1712feb9-3150-4652-b2fe-f1257a8aa211
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate
• SMILES (Canonical): CCC(C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)C)O)CC=C(C)CCC=C(C)C)O)OC(=O)C
• SMILES (Isomeric): CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CC(C)C)O)C/C=C(\C)/CCC=C(C)C)O)OC(=O)C
• InChI: InChI=1S/C29H38O7/c1-8-23(35-19(7)30)21-15-24(32)36-29-25(21)27(33)20(13-12-18(6)11-9-10-16(2)3)28(34)26(29)22(31)14-17(4)5/h10,12,15,17,23,33-34H,8-9,11,13-14H2,1-7H3/b18-12+/t23-/m0/s1
• InChI Key: ORNWXFDALTWWQH-SJQUQUAPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₈O₇
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.26175355 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 6.70

Synonyms

• ((1S)-1-(6-((2E)-3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-(3-methylbutanoyl)-2-oxochromen-4-yl)propyl) acetate
• [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(3-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate
• RefChem:155541
• CHEMBL2064607

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
CHEMBL2581	P07339	Cathepsin D	98.58%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.03%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	97.56%	97.21%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.88%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	96.62%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.64%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.59%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.21%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.98%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.57%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.55%	93.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.68%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.96%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.89%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.09%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.55%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.84%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.69%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.13%	85.14%

Plants that contains it

• Mammea siamensis

Cross-Links

• PubChem: 66559531
• NPASS: NPC307895
• ChEMBL: CHEMBL2064607