(3S,3aR,4S,6S,9bS)-4-(Acetyloxy)-3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethylazuleno[4,5-b]furan-2(3H)-one

Details

• Internal ID: a09849e8-7c79-4153-b1df-913bef770adb
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: [(3S,3aR,4S,6S,9bS)-6-hydroxy-3,6,9-trimethyl-2-oxo-3,3a,4,5,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
• SMILES (Canonical): CC1C2C(CC(C3=CCC(=C3C2OC1=O)C)(C)O)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]2[C@H](C[C@](C3=CCC(=C3[C@H]2OC1=O)C)(C)O)OC(=O)C
• InChI: InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h6,9,12,14-15,20H,5,7H2,1-4H3/t9-,12-,14+,15+,17-/m0/s1
• InChI Key: ZPTLTKQKVWFFNY-MMXDGPTGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.60

Synonyms

• (3S,3aR,4S,6S,9bS)-4-(Acetyloxy)-3a,4,5,6,8,9b-hexahydro-6-hydroxy-3,6,9-trimethylazuleno[4,5-b]furan-2(3H)-one
• 71616-00-7

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	95.76%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.29%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.27%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.81%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.17%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.95%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.09%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.47%	97.25%

Plants that contains it

• Achillea collina
• Achillea millefolium

Cross-Links

• PubChem: 154496098
• LOTUS: LTS0227687
• wikiData: Q105381179