[(6R)-6-[(1S,2R,5S,8S,14R,15S)-8-hydroxy-2,15-dimethyl-5-[(5E)-octa-5,7-dienoyl]oxy-14-tricyclo[8.7.0.02,7]heptadec-9-enyl]-2-methylheptyl] (5E)-octa-5,7-dienoate

Details

• Internal ID: 31cdc664-a91a-498c-b6e8-4de3ae54b988
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(6R)-6-[(1S,2R,5S,8S,14R,15S)-8-hydroxy-2,15-dimethyl-5-[(5E)-octa-5,7-dienoyl]oxy-14-tricyclo[8.7.0.02,7]heptadec-9-enyl]-2-methylheptyl] (5E)-octa-5,7-dienoate
• SMILES (Canonical): CC1CCC2C(=CC(C3C2(CCC(C3)OC(=O)CCCC=CC=C)C)O)CCCC1C(C)CCCC(C)COC(=O)CCCC=CC=C
• SMILES (Isomeric): C[C@H]1CC[C@H]2C(=C[C@@H](C3[C@@]2(CC[C@@H](C3)OC(=O)CCC/C=C/C=C)C)O)CCC[C@@H]1[C@H](C)CCCC(C)COC(=O)CCC/C=C/C=C
• InChI: InChI=1S/C43H68O5/c1-7-9-11-13-15-23-41(45)47-31-32(3)19-17-20-33(4)37-22-18-21-35-29-40(44)39-30-36(48-42(46)24-16-14-12-10-8-2)27-28-43(39,6)38(35)26-25-34(37)5/h7-12,29,32-34,36-40,44H,1-2,13-28,30-31H2,3-6H3/b11-9+,12-10+/t32?,33-,34+,36+,37-,38+,39?,40+,43-/m1/s1
• InChI Key: VYYXWWDDWWWPME-RHDOEQFYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₈O₅
• Molecular Weight: 665.00 g/mol
• Exact Mass: 664.50667527 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 11.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.84%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.57%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.41%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.75%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	94.58%	95.71%
CHEMBL2581	P07339	Cathepsin D	92.25%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.46%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.39%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.35%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.43%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	88.07%	92.50%
CHEMBL5028	O14672	ADAM10	87.96%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	87.90%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	86.21%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	86.04%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.64%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.36%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.23%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.98%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.92%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.89%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.01%	91.07%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.21%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.30%	98.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.01%	97.50%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	81.98%	91.43%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.81%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	81.48%	98.03%
CHEMBL2514	O95665	Neurotensin receptor 2	81.09%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.77%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.04%	96.90%

Plants that contains it

• Artemisia scoparia

Cross-Links

• PubChem: 101712459
• LOTUS: LTS0133424
• wikiData: Q105299570