[(1S,2S,3R,4R,6S)-4-[(3S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-3-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 33d545ea-b5a0-4563-8020-d8faef076033
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [(1S,2S,3R,4R,6S)-4-[(3S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-3-hydroxy-1-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C(CC2C1(O2)C)C(=C)C(CC3C(O3)(C)C)OC(=O)C(=CC)C)O
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@H](C[C@H]2[C@@]1(O2)C)C(=C)[C@H](C[C@@H]3C(O3)(C)C)OC(=O)/C(=C\C)/C)O
• InChI: InChI=1S/C25H36O7/c1-9-13(3)22(27)29-17(12-18-24(6,7)31-18)15(5)16-11-19-25(8,32-19)21(20(16)26)30-23(28)14(4)10-2/h9-10,16-21,26H,5,11-12H2,1-4,6-8H3/b13-9-,14-10-/t16-,17+,18-,19+,20-,21+,25+/m1/s1
• InChI Key: SOLKVQDUFSZHNA-OQPCPOJHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₆O₇
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.24610348 g/mol
• Topological Polar Surface Area (TPSA): 97.90 Ų
• XlogP: 3.60

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	98.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.25%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	90.68%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.05%	91.24%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.57%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.39%	91.07%
CHEMBL4040	P28482	MAP kinase ERK2	87.28%	83.82%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.21%	96.95%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.16%	82.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.64%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.58%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.34%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.86%	96.00%
CHEMBL2581	P07339	Cathepsin D	82.61%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.32%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.05%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.95%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.92%	90.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.85%	95.17%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	80.75%	80.00%

Plants that contains it

• Ligularia cymbulifera

Cross-Links

• PubChem: 163019805
• LOTUS: LTS0240214
• wikiData: Q105257033