[(3aS,5R,5aS,8S,8aS,9S,9aS)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate

Details

• Internal ID: 2e3473dc-b3cd-47fc-966a-9d4ae164d3df
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones
• IUPAC Name: [(3aS,5R,5aS,8S,8aS,9S,9aS)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
• SMILES (Canonical): CC1CC2C(C(C3(C1CCC3O)C)OC(=O)C)C(=C)C(=O)O2
• SMILES (Isomeric): C[C@@H]1C[C@H]2[C@@H]([C@@H]([C@]3([C@H]1CC[C@@H]3O)C)OC(=O)C)C(=C)C(=O)O2
• InChI: InChI=1S/C17H24O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h8,11-15,19H,2,5-7H2,1,3-4H3/t8-,11+,12+,13+,14+,15+,17+/m1/s1
• InChI Key: SIPZPOSXKDFDJR-OXGDSDLXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₅
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.30

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	95.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.47%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.41%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.50%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.59%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.83%	99.23%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.60%	92.94%
CHEMBL340	P08684	Cytochrome P450 3A4	85.19%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.80%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.49%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.53%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.81%	85.14%
CHEMBL2581	P07339	Cathepsin D	82.37%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.17%	95.50%
CHEMBL1902	P62942	FK506-binding protein 1A	80.73%	97.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.13%	89.00%

Plants that contains it

• Rhanteriopsis bombycina

Cross-Links

• PubChem: 162877878
• LOTUS: LTS0217234
• wikiData: Q105253955