[(4S,4aR,5R,6S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-6-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: d4a86674-a278-4a5e-b417-c25d59446854
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(4S,4aR,5R,6S,8aR,9aR)-9a-methoxy-3,4a,5-trimethyl-6-[(Z)-3-methylsulfanylprop-2-enoyl]oxy-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2=C(C(=O)OC2(CC3C1(C(C(CC3)OC(=O)C=CSC)C)C)OC)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1C2=C(C(=O)O[C@@]2(C[C@@H]3[C@@]1([C@H]([C@H](CC3)OC(=O)/C=C\SC)C)C)OC)C
• InChI: InChI=1S/C25H34O7S/c1-8-14(2)22(27)31-21-20-15(3)23(28)32-25(20,29-6)13-17-9-10-18(16(4)24(17,21)5)30-19(26)11-12-33-7/h8,11-12,16-18,21H,9-10,13H2,1-7H3/b12-11-,14-8-/t16-,17+,18-,21+,24-,25+/m0/s1
• InChI Key: WAJCGTCCWFRXDF-JSGBGYBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₇S
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.20252459 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: 3.90

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	97.92%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.25%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.71%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.10%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.86%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.52%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.60%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.24%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.79%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.31%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.08%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.48%	97.21%

Plants that contains it

• Petasites japonicus

Cross-Links

• PubChem: 163003063
• LOTUS: LTS0080931
• wikiData: Q105300257