(3R,5S)-3-[(7E)-hexadeca-7,15-dien-9,11-diynyl]-5-(hydroxymethyl)oxolan-2-one

Details

• Internal ID: 7fb1a499-2506-4900-9f45-59aa4e79491b
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,5S)-3-[(7E)-hexadeca-7,15-dien-9,11-diynyl]-5-(hydroxymethyl)oxolan-2-one
• SMILES (Canonical): C=CCCC#CC#CC=CCCCCCCC1CC(OC1=O)CO
• SMILES (Isomeric): C=CCCC#CC#C/C=C/CCCCCC[C@@H]1C[C@H](OC1=O)CO
• InChI: InChI=1S/C21H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17-20(18-22)24-21(19)23/h2,9-10,19-20,22H,1,3-4,11-18H2/b10-9+/t19-,20+/m1/s1
• InChI Key: VKRYMBMEZLTVEX-FBWYZNFGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₃
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.20384475 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.20

Synonyms

There are no found synonyms.

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	95.04%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.32%	99.17%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	90.29%	92.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.24%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.12%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.53%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.84%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	84.53%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.24%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.89%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.74%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.41%	95.89%

Plants that contains it

• Mitrephora glabra

Cross-Links

• PubChem: 44606076
• LOTUS: LTS0027803
• wikiData: Q105288042