14-Angeloyloxydeltonorcacalol

Details

• Internal ID: e6296bb8-94a5-45aa-ab43-c456afeab5d9
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: [(8S)-2-acetyl-3-hydroxy-4-methoxy-8-methyl-7,8-dihydronaphthalen-1-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=C(C(=C(C2=C1C(CC=C2)C)OC)O)C(=O)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OCC1=C(C(=C(C2=C1[C@H](CC=C2)C)OC)O)C(=O)C
• InChI: InChI=1S/C20H24O5/c1-6-11(2)20(23)25-10-15-16-12(3)8-7-9-14(16)19(24-5)18(22)17(15)13(4)21/h6-7,9,12,22H,8,10H2,1-5H3/b11-6-/t12-/m0/s1
• InChI Key: QCIYZQPUFWEBMV-DSDFTUOUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 4.10

Synonyms

• CHEBI:70599
• CHEMBL1641929
• Q27138931

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	99.05%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.86%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.49%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.11%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.46%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.68%	97.09%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.32%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.06%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.72%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	80.56%	94.75%

Plants that contains it

• Parasenecio deltophyllus

Cross-Links

• PubChem: 50901250
• LOTUS: LTS0209952
• wikiData: Q27138931