[(3aS,4S,5R,6R,9R,10R,11aR)-5-acetyloxy-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 9074b067-0803-45d7-bb63-8d5ab22b5897
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aS,4S,5R,6R,9R,10R,11aR)-5-acetyloxy-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(CC(C(CC(=O)C(C1OC(=O)C)(C)O)O)C)OC(=O)C2=C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H](C[C@H]([C@@H](CC(=O)[C@]([C@@H]1OC(=O)C)(C)O)O)C)OC(=O)C2=C
• InChI: InChI=1S/C22H30O9/c1-7-10(2)20(26)31-18-17-12(4)21(27)30-15(17)8-11(3)14(24)9-16(25)22(6,28)19(18)29-13(5)23/h7,11,14-15,17-19,24,28H,4,8-9H2,1-3,5-6H3/b10-7-/t11-,14-,15-,17+,18+,19-,22+/m1/s1
• InChI Key: IBWAIEKYWSHIKB-IRWJQPBESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₉
• Molecular Weight: 438.50 g/mol
• Exact Mass: 438.18898253 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 1.30

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	98.03%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.63%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.96%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.54%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.68%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	88.58%	91.19%
CHEMBL2996	Q05655	Protein kinase C delta	87.18%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.80%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	85.98%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.97%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.39%	97.09%
CHEMBL2581	P07339	Cathepsin D	84.19%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.24%	89.34%
CHEMBL299	P17252	Protein kinase C alpha	83.15%	98.03%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.12%	89.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.97%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.79%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.14%	92.94%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.87%	93.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.68%	83.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162994375
• LOTUS: LTS0120813
• wikiData: Q105110791