6Alpha-Hydroxyinuviscolide

Details

• Internal ID: 326e5f59-3550-44b1-86ce-e36291ec5f89
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones
• IUPAC Name: (3aS,5aS,8R,8aS,9S,9aS)-8,9-dihydroxy-8-methyl-1,5-dimethylidene-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
• SMILES (Canonical): CC1(CCC2C1C(C3C(CC2=C)OC(=O)C3=C)O)O
• SMILES (Isomeric): C[C@]1(CC[C@H]2[C@H]1[C@H]([C@H]3[C@H](CC2=C)OC(=O)C3=C)O)O
• InChI: InChI=1S/C15H20O4/c1-7-6-10-11(8(2)14(17)19-10)13(16)12-9(7)4-5-15(12,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10+,11-,12+,13+,15-/m1/s1
• InChI Key: NYEKEFPURRCFLU-YZDFOLFKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.90

Synonyms

• CHEMBL1912036

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	92.31%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.85%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.53%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.73%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.67%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.63%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.88%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.86%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.54%	93.03%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.14%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.81%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.30%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.10%	96.09%
CHEMBL1902	P62942	FK506-binding protein 1A	81.65%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.64%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.08%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	80.62%	97.79%
CHEMBL2581	P07339	Cathepsin D	80.28%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 56931570
• LOTUS: LTS0222697
• wikiData: Q105187466