[(3aS,4S,5R,6S,8Z,10R,11aR)-5-[(E)-but-2-enoyl]oxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 72666a4c-5d6f-4c53-9fd4-8cccbc068dd8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aS,4S,5R,6S,8Z,10R,11aR)-5-[(E)-but-2-enoyl]oxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=CC(=O)OC1C(C2C(CC(C=CC(=O)C1(C)O)C)OC(=O)C2=C)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C/C(=O)O[C@@H]1[C@H]([C@@H]2[C@@H](C[C@H](/C=C\C(=O)[C@@]1(C)O)C)OC(=O)C2=C)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C24H30O8/c1-7-9-18(26)31-21-20(32-22(27)14(4)8-2)19-15(5)23(28)30-16(19)12-13(3)10-11-17(25)24(21,6)29/h7-11,13,16,19-21,29H,5,12H2,1-4,6H3/b9-7+,11-10-,14-8-/t13-,16+,19-,20-,21+,24+/m0/s1
• InChI Key: PTNFCRZTBIAHIT-IRTDVTDLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₈
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.19406791 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 3.20

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	98.82%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.64%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.52%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.46%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.66%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.11%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.83%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.75%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.79%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.51%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.34%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.03%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	85.52%	97.79%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.50%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.37%	97.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.61%	83.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.49%	91.19%
CHEMBL4208	P20618	Proteasome component C5	81.86%	90.00%
CHEMBL299	P17252	Protein kinase C alpha	80.24%	98.03%

Plants that contains it

• Calea urticifolia

Cross-Links

• PubChem: 163036738
• LOTUS: LTS0084001
• wikiData: Q105214769