Rubrynolide

Details

• Internal ID: 28210035-d74a-4591-95b7-9b9afa90d160
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3S,5R)-5-dec-9-ynyl-3-[(2R)-2,3-dihydroxypropyl]oxolan-2-one
• InChI: InChI=1S/C17H28O4/c1-2-3-4-5-6-7-8-9-10-16-12-14(17(20)21-16)11-15(19)13-18/h1,14-16,18-19H,3-13H2/t14-,15+,16+/m0/s1
• InChI Key: VXZFZXZSRWYUBE-ARFHVFGLSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₄
• Molecular Weight: 296.40 g/mol
• Exact Mass: 296.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.30

Synonyms

• CHEMBL1269938
• (3S,5R)-5-dec-9-ynyl-3-[(2R)-2,3-dihydroxypropyl]oxolan-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	95.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.10%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	91.82%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.52%	86.92%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.79%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.62%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.36%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.26%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.33%	90.08%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.29%	92.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.17%	100.00%

Plants that contains it

• Sextonia rubra

Cross-Links

• PubChem: 24879749
• LOTUS: LTS0095738
• wikiData: Q105298847