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

Details

• Internal ID: 39cb8cb5-fb12-4666-a022-37c3bc1e68c2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4,8a-dihydroxy-9a-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CCC2(CC3(C(=C(C(=O)O3)C)C(C2(C1C)C)O)OC)O
• SMILES (Isomeric): CC=C(C)C(=O)OC1CCC2(CC3(C(=C(C(=O)O3)C)C(C2(C1C)C)O)OC)O
• InChI: InChI=1S/C21H30O7/c1-7-11(2)17(23)27-14-8-9-20(25)10-21(26-6)15(12(3)18(24)28-21)16(22)19(20,5)13(14)4/h7,13-14,16,22,25H,8-10H2,1-6H3
• InChI Key: ATTRXTZPTLILCG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₇
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.19915329 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 1.50

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	98.11%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.57%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.36%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.53%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.07%	94.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.41%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.37%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.35%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	87.14%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.57%	97.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.54%	96.09%
CHEMBL1871	P10275	Androgen Receptor	84.39%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	84.28%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.52%	93.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.75%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.71%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.57%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	80.27%	97.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.01%	92.94%

Plants that contains it

• Hertia cheirifolia

Cross-Links

• PubChem: 162882805
• LOTUS: LTS0084228
• wikiData: Q104918683