[(3aR,4S,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S)-2-methyloxirane-2-carboxylate

Details

• Internal ID: 49dd83e1-a376-406a-be38-ca187f5082cf
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides
• IUPAC Name: [(3aR,4S,6S,6aR,9aR,9bR)-6,9a-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,6,6a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S)-2-methyloxirane-2-carboxylate
• SMILES (Canonical): CC1CC(C2C(C3(C1C=CC3=O)C)OC(=O)C2=C)OC(=O)C4(CO4)C
• SMILES (Isomeric): C[C@H]1C[C@@H]([C@@H]2[C@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C2=C)OC(=O)[C@@]4(CO4)C
• InChI: InChI=1S/C19H22O6/c1-9-7-12(24-17(22)18(3)8-23-18)14-10(2)16(21)25-15(14)19(4)11(9)5-6-13(19)20/h5-6,9,11-12,14-15H,2,7-8H2,1,3-4H3/t9-,11-,12-,14+,15+,18-,19-/m0/s1
• InChI Key: HYVUWERGUOTBGK-HBFDNHOLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 82.20 Ų
• XlogP: 1.90

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	97.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.99%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.33%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.25%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.75%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.75%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.02%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.08%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.34%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.03%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.86%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	82.66%	90.17%
CHEMBL5028	O14672	ADAM10	81.66%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.63%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.75%	97.14%

Plants that contains it

• Parthenium hysterophorus

Cross-Links

• PubChem: 162985319
• LOTUS: LTS0189047
• wikiData: Q105035494