[(4Z,8R,10E)-8-(3-hydroxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate

Details

• Internal ID: 72a2f6f3-2beb-4e52-97c2-a9fd6adc7aa0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(4Z,8R,10E)-8-(3-hydroxyprop-1-en-2-yl)-11-methyl-14-oxabicyclo[11.2.1]hexadeca-1(15),4,10,13(16)-tetraen-5-yl]methyl butanoate
• SMILES (Canonical): CCCC(=O)OCC1=CCCC2=COC(=C2)CC(=CCC(CC1)C(=C)CO)C
• SMILES (Isomeric): CCCC(=O)OC/C/1=C\CCC2=COC(=C2)C/C(=C/C[C@@H](CC1)C(=C)CO)/C
• InChI: InChI=1S/C24H34O4/c1-4-6-24(26)28-16-20-7-5-8-21-14-23(27-17-21)13-18(2)9-11-22(12-10-20)19(3)15-25/h7,9,14,17,22,25H,3-6,8,10-13,15-16H2,1-2H3/b18-9+,20-7-/t22-/m0/s1
• InChI Key: UXAONLIRDJFJAK-WMFBPPSZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₄
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24570956 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 4.60

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	97.63%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.85%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.83%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	88.75%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.44%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.35%	96.61%
CHEMBL2581	P07339	Cathepsin D	86.90%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.15%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.81%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.05%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.91%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.29%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.21%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.04%	89.00%
CHEMBL230	P35354	Cyclooxygenase-2	80.26%	89.63%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.23%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.22%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	80.20%	94.73%

Plants that contains it

• Aster brevis

Cross-Links

• PubChem: 163191327
• LOTUS: LTS0192432
• wikiData: Q105280674