2-[(3aR,4S,6R,7S,7aR)-6-ethenyl-6-formyl-4-hydroxy-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate

Details

• Internal ID: cb4567be-b837-4757-91e4-878824ff5ade
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(3aR,4S,6R,7S,7aR)-6-ethenyl-6-formyl-4-hydroxy-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate
• SMILES (Canonical): CC(=O)OCC(=C)C1C2C(C(CC1(C=C)C=O)O)C(=C)C(=O)O2
• SMILES (Isomeric): CC(=O)OCC(=C)[C@@H]1[C@@H]2[C@@H]([C@H](C[C@]1(C=C)C=O)O)C(=C)C(=O)O2
• InChI: InChI=1S/C17H20O6/c1-5-17(8-18)6-12(20)13-10(3)16(21)23-15(13)14(17)9(2)7-22-11(4)19/h5,8,12-15,20H,1-3,6-7H2,4H3/t12-,13+,14+,15-,17+/m0/s1
• InChI Key: IDUZLPMKHHAHHO-SOXILONMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 89.90 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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.76%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.34%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.93%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	86.42%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.33%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.05%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	84.77%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.68%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.29%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.98%	95.89%

Plants that contains it

• Dicoma tomentosa

Cross-Links

• PubChem: 101872087
• LOTUS: LTS0133554
• wikiData: Q105111554