(7,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 3-methylpent-2-enoate

Details

• Internal ID: 979320ae-e07c-402f-96d1-3482dc00c55f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (7,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 3-methylpent-2-enoate
• SMILES (Canonical): CCC(=CC(=O)OC1C(C2(CC3=C(C(=O)OC3(CC2CC1O)O)C)C)C)C
• SMILES (Isomeric): CCC(=CC(=O)OC1C(C2(CC3=C(C(=O)OC3(CC2CC1O)O)C)C)C)C
• InChI: InChI=1S/C21H30O6/c1-6-11(2)7-17(23)26-18-13(4)20(5)10-15-12(3)19(24)27-21(15,25)9-14(20)8-16(18)22/h7,13-14,16,18,22,25H,6,8-10H2,1-5H3
• InChI Key: XTIZBLMVEVBXHN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₆
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.20423867 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.90

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	98.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.21%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.00%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.35%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.32%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.64%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.56%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.43%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.86%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.27%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.53%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.32%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.09%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.29%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.90%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.72%	91.07%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.54%	82.69%
CHEMBL340	P08684	Cytochrome P450 3A4	80.24%	91.19%

Plants that contains it

• Parasenecio pilgerianus

Cross-Links

• PubChem: 163023860
• LOTUS: LTS0085984
• wikiData: Q105341595