[(1S,2R,3S,4S,5R)-5-[(3S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 8b42de39-708f-4c36-8eb5-a1f9d4505e79
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,2R,3S,4S,5R)-5-[(3S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC(C(C(C1(C)O)OC(=O)C(=CC)C)O)C(=C)C(CC2C(O2)(C)C)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1C[C@@H]([C@@H]([C@@H]([C@]1(C)O)OC(=O)/C(=C\C)/C)O)C(=C)[C@H](C[C@H]2C(O2)(C)C)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C30H44O9/c1-11-16(4)26(32)36-21(15-22-29(8,9)39-22)19(7)20-14-23(37-27(33)17(5)12-2)30(10,35)25(24(20)31)38-28(34)18(6)13-3/h11-13,20-25,31,35H,7,14-15H2,1-6,8-10H3/b16-11-,17-12-,18-13-/t20-,21+,22+,23+,24+,25+,30-/m1/s1
• InChI Key: XFKBVORRLBQIQI-RLQGQSNMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₉
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.29853298 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 4.40

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	97.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.91%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	91.31%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.83%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.50%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.94%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.26%	96.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.20%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.36%	91.07%
CHEMBL2581	P07339	Cathepsin D	85.31%	98.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.27%	82.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.50%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.32%	97.25%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	82.62%	80.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL4444	P04070	Vitamin K-dependent protein C	82.48%	93.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.39%	95.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.38%	89.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.97%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.70%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.66%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.43%	93.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.08%	94.33%

Plants that contains it

• Ligularia cymbulifera

Cross-Links

• PubChem: 163101125
• LOTUS: LTS0058507
• wikiData: Q105327071