[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-2-methylbut-2-enoate

Details

• Internal ID: 20f367a2-0ff7-4b74-9552-335027509883
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC(CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O
• InChI: InChI=1S/C21H22O6/c1-5-12(4)21(26)27-17(9-6-11(2)3)13-10-16(24)18-14(22)7-8-15(23)19(18)20(13)25/h5-8,10,17,22-23H,9H2,1-4H3/b12-5+/t17-/m1/s1
• InChI Key: ZGQONWTUIANWFM-UPKKBRNCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₆
• Molecular Weight: 370.40 g/mol
• Exact Mass: 370.14163842 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.70

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.68%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.43%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.88%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.33%	94.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.96%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.63%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.49%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.07%	96.00%

Plants that contains it

• Lithospermum erythrorhizon

Cross-Links

• PubChem: 50993116
• LOTUS: LTS0117999
• wikiData: Q105375368