[(3aS,4R,5R,9aS,9bR)-5-acetyloxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate

Details

• Internal ID: 007e2f8d-4678-4e68-bd7c-97a9fca9fb82
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(3aS,4R,5R,9aS,9bR)-5-acetyloxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (2S,3R)-2,3-dimethyloxirane-2-carboxylate
• SMILES (Canonical): CC1C(O1)(C)C(=O)OC2C3C(C4C(=CCC4=C(C2OC(=O)C)C)C)OC(=O)C3=C
• SMILES (Isomeric): C[C@@H]1[C@@](O1)(C)C(=O)O[C@@H]2[C@@H]3[C@@H]([C@H]4C(=CCC4=C([C@H]2OC(=O)C)C)C)OC(=O)C3=C
• InChI: InChI=1S/C22H26O7/c1-9-7-8-14-10(2)17(26-13(5)23)19(28-21(25)22(6)12(4)29-22)16-11(3)20(24)27-18(16)15(9)14/h7,12,15-19H,3,8H2,1-2,4-6H3/t12-,15+,16+,17-,18-,19-,22+/m1/s1
• InChI Key: NZBJLBFWMKIIQS-LDOAGTBXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₇
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16785316 g/mol
• Topological Polar Surface Area (TPSA): 91.40 Ų
• XlogP: 1.50

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	93.12%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.04%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.88%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.52%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.96%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.88%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.73%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.67%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.03%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.91%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.58%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	83.63%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.21%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.10%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.24%	85.14%

Plants that contains it

• Heliopsis helianthoides

Cross-Links

• PubChem: 163030174
• LOTUS: LTS0153732
• wikiData: Q105187815