[(3aR,4R,9R,9aS,9bS)-6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate

Details

• Internal ID: f2be7839-ba69-40a6-8c54-118187ee7afa
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: [(3aR,4R,9R,9aS,9bS)-6-formyl-9-hydroxy-9-methyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] (2S,3S)-2,3-dimethyloxirane-2-carboxylate
• SMILES (Canonical): CC1C(O1)(C)C(=O)OC2CC(=C3C=CC(C3C4C2C(=C)C(=O)O4)(C)O)C=O
• SMILES (Isomeric): C[C@H]1[C@@](O1)(C)C(=O)O[C@@H]2CC(=C3C=C[C@@]([C@@H]3[C@@H]4[C@@H]2C(=C)C(=O)O4)(C)O)C=O
• InChI: InChI=1S/C20H22O7/c1-9-14-13(25-18(23)20(4)10(2)27-20)7-11(8-21)12-5-6-19(3,24)15(12)16(14)26-17(9)22/h5-6,8,10,13-16,24H,1,7H2,2-4H3/t10-,13+,14+,15-,16-,19+,20-/m0/s1
• InChI Key: SGEYSJZTBIOROY-OKHODCCLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 0.50

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.97%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.19%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.74%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.69%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	82.48%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.19%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.03%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.37%	94.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.18%	94.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.85%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.11%	95.89%

Plants that contains it

• Eupatorium chinense

Cross-Links

• PubChem: 162974481
• LOTUS: LTS0232874
• wikiData: Q105252276