10beta-Hydroxy-6beta-isobutyrylfuranoeremophilane

Details

• Internal ID: fb1ae87c-eaa7-416d-aeaa-691c787f03e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: [(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
• SMILES (Canonical): CC1CCCC2(C1(C(C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O
• SMILES (Isomeric): C[C@H]1CCC[C@]2([C@@]1([C@@H](C3=C(C2)OC=C3C)OC(=O)C(C)C)C)O
• InChI: InChI=1S/C19H28O4/c1-11(2)17(20)23-16-15-12(3)10-22-14(15)9-19(21)8-6-7-13(4)18(16,19)5/h10-11,13,16,21H,6-9H2,1-5H3/t13-,16+,18-,19-/m0/s1
• InChI Key: WWBNAQLGGJMUOJ-BIGGFVEDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 59.70 Ų
• XlogP: 3.90

Synonyms

• 60410-89-1
• [(4S,4aS,5S,8aS)-8a-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
• C09685
• CHEBI:709
• DTXSID30331814
• Q27105334

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	96.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.60%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.85%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.68%	95.56%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.82%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.59%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.49%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.92%	92.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.50%	96.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.99%	96.21%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.92%	92.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.75%	96.77%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.54%	95.34%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.36%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.31%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.24%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	80.15%	92.50%

Plants that contains it

• Ligularia kanaitzensis
• Ligularia lamarum

Cross-Links

• PubChem: 442377
• LOTUS: LTS0150135
• wikiData: Q27105334