[5-hydroxy-8a-(3-methoxy-3-oxoprop-1-en-2-yl)-3,6-dimethyl-4,8-dioxo-2,3-dihydro-1H-naphthalen-1-yl] 2-(hydroxymethyl)prop-2-enoate

Details

• Internal ID: 14c252cd-428b-4738-b6c9-1a8d53e110e9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: [5-hydroxy-8a-(3-methoxy-3-oxoprop-1-en-2-yl)-3,6-dimethyl-4,8-dioxo-2,3-dihydro-1H-naphthalen-1-yl] 2-(hydroxymethyl)prop-2-enoate
• InChI: InChI=1S/C20H22O8/c1-9-6-13(22)20(12(4)19(26)27-5)14(28-18(25)11(3)8-21)7-10(2)17(24)15(20)16(9)23/h6,10,14,21,23H,3-4,7-8H2,1-2,5H3
• InChI Key: XJLPDLMDYAPGTC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₈
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.13146766 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 1.00

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	97.90%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.93%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.79%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.20%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	86.76%	91.19%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.32%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.27%	96.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.00%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.81%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.47%	86.33%

Plants that contains it

• Ambassa hochstetteri

Cross-Links

• PubChem: 163014074
• LOTUS: LTS0137290
• wikiData: Q105329026