9,10-Dihydrooropheolide

Details

• Internal ID: 1deb5c69-e15c-40fa-bbce-69a40f61c255
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (3R,5S)-3-[(5E)-hexadeca-5,15-dien-7,9,11-triynyl]-5-(hydroxymethyl)oxolan-2-one
• SMILES (Canonical): C=CCCC#CC#CC#CC=CCCCCC1CC(OC1=O)CO
• SMILES (Isomeric): C=CCCC#CC#CC#C/C=C/CCCC[C@@H]1C[C@H](OC1=O)CO
• InChI: InChI=1S/C21H24O3/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/h2,11-12,19-20,22H,1,3-4,13-18H2/b12-11+/t19-,20+/m1/s1
• InChI Key: SIHBCONZMCURTQ-UBGMWTFPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₃
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 4.60

Synonyms

• CHEMBL1080835

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	94.38%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.03%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.96%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.68%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.47%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.24%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	83.14%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.49%	95.56%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.51%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.88%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.07%	95.89%

Plants that contains it

• Mitrephora glabra

Cross-Links

• PubChem: 46879782
• LOTUS: LTS0246738
• wikiData: Q105253749