(8a,9a-Dihydroxy-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) butanoate

Details

• Internal ID: 4528a15e-c65d-4f54-9321-90746c2027b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (8a,9a-dihydroxy-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) butanoate
• SMILES (Canonical): CCCC(=O)OC1CCC2(CC3(C(=C(C(=O)O3)C)C(C2(C1C)C)OC)O)O
• SMILES (Isomeric): CCCC(=O)OC1CCC2(CC3(C(=C(C(=O)O3)C)C(C2(C1C)C)OC)O)O
• InChI: InChI=1S/C20H30O7/c1-6-7-14(21)26-13-8-9-19(23)10-20(24)15(11(2)17(22)27-20)16(25-5)18(19,4)12(13)3/h12-13,16,23-24H,6-10H2,1-5H3
• InChI Key: DJNFZNSGPLZMIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₇
• Molecular Weight: 382.40 g/mol
• Exact Mass: 382.19915329 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.10

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	97.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.77%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.86%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.43%	97.09%
CHEMBL1871	P10275	Androgen Receptor	88.03%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.34%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	86.12%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.16%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.68%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.91%	99.23%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.67%	97.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.64%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.12%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.59%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.21%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.60%	89.00%

Plants that contains it

• Parasenecio roborowskii

Cross-Links

• PubChem: 162980894
• LOTUS: LTS0078867
• wikiData: Q104982454