[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate

Details

• Internal ID: 3ba9037b-4cdf-4628-b9f0-a20794d6e18b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C2C(C=C(CCC=C(C1OC(=O)C)CO)C)OC(=O)C2=C
• SMILES (Isomeric): CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@@H](/C=C(/CC/C=C(\[C@@H]1OC(=O)C)/CO)\C)OC(=O)C2=C
• InChI: InChI=1S/C22H30O7/c1-6-13(3)21(25)29-20-18-14(4)22(26)28-17(18)10-12(2)8-7-9-16(11-23)19(20)27-15(5)24/h9-10,13,17-20,23H,4,6-8,11H2,1-3,5H3/b12-10+,16-9-/t13-,17-,18+,19+,20+/m1/s1
• InChI Key: CIWBNFCTQXHDPI-ZZOYQSKNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₇
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.19915329 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 2.00

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.12%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.82%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.24%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.19%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.59%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	88.59%	97.79%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.99%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.16%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.28%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.28%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.87%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.64%	97.21%

Plants that contains it

• Acanthospermum hispidum

Cross-Links

• PubChem: 162895057
• LOTUS: LTS0085304
• wikiData: Q104960506