Megislactone

Details

• Internal ID: eea057d4-f2f9-4048-84ca-05ef0128d463
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,4R,5R)-3-[(Z)-hexacos-17-enyl]-4-hydroxy-5-methyloxolan-2-one
• InChI: InChI=1S/C31H58O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30(32)28(2)34-31(29)33/h10-11,28-30,32H,3-9,12-27H2,1-2H3/b11-10-/t28-,29-,30+/m1/s1
• InChI Key: QBLAXSQJLRLDOX-FHUARAAQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₈O₃
• Molecular Weight: 478.80 g/mol
• Exact Mass: 478.43859571 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 12.60

Synonyms

• CHEMBL489952

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
CHEMBL230	P35354	Cyclooxygenase-2	96.64%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.55%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.32%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.71%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.20%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.00%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.66%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	84.17%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.50%	97.29%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.52%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.43%	90.08%

Plants that contains it

• Iryanthera megistophylla

Cross-Links

• PubChem: 11730500
• LOTUS: LTS0070140
• wikiData: Q105217891