[(4S,4aR,5S,8S,8aS)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] 2-methylpropanoate

Details

• Internal ID: 20803296-a3b1-4334-8c02-13f1a37ebcc9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: [(4S,4aR,5S,8S,8aS)-4-acetyloxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-8-yl] 2-methylpropanoate
• SMILES (Canonical): CC1CCC(C2C1(C(C3=C(C2=O)OC=C3C)OC(=O)C)C)OC(=O)C(C)C
• SMILES (Isomeric): C[C@H]1CC[C@@H]([C@@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OC(=O)C)C)OC(=O)C(C)C
• InChI: InChI=1S/C21H28O6/c1-10(2)20(24)27-14-8-7-12(4)21(6)16(14)17(23)18-15(11(3)9-25-18)19(21)26-13(5)22/h9-10,12,14,16,19H,7-8H2,1-6H3/t12-,14-,16-,19+,21+/m0/s1
• InChI Key: XHTHGRNWGBDAAM-ABNNWSJISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₆
• Molecular Weight: 376.40 g/mol
• Exact Mass: 376.18858861 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 3.90

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	98.49%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.04%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.97%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.96%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.25%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.78%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.20%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.92%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.72%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.42%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.00%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.91%	94.80%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.38%	92.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.35%	97.28%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.15%	96.09%

Plants that contains it

• Senecio asperulus

Cross-Links

• PubChem: 163185953
• LOTUS: LTS0076689
• wikiData: Q105328286