[4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: d0ed464b-caf9-496e-a45b-42149b5f48e5
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [4-(3-hydroxy-4-methoxyphenyl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=C(C=C1)C2CC(CC3N2CCCC3)OC(=O)C=CC4=CC=C(C=C4)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2CC(CC3N2CCCC3)OC(=O)C=CC4=CC=C(C=C4)O)O
• InChI: InChI=1S/C25H29NO5/c1-30-24-11-8-18(14-23(24)28)22-16-21(15-19-4-2-3-13-26(19)22)31-25(29)12-7-17-5-9-20(27)10-6-17/h5-12,14,19,21-22,27-28H,2-4,13,15-16H2,1H3
• InChI Key: SYMZKAVNWGDBHC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₉NO₅
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.20457303 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 4.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.83%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.61%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	94.44%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.18%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.88%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.60%	86.33%
CHEMBL3438	Q05513	Protein kinase C zeta	91.50%	88.48%
CHEMBL340	P08684	Cytochrome P450 3A4	91.16%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.63%	95.89%
CHEMBL2581	P07339	Cathepsin D	89.95%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.53%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.98%	85.14%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	88.38%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.30%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.24%	91.71%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.89%	92.94%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.46%	99.18%
CHEMBL2535	P11166	Glucose transporter	86.65%	98.75%
CHEMBL3194	P02766	Transthyretin	85.96%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.80%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.72%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.23%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.13%	94.45%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.52%	97.31%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.30%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.97%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.61%	100.00%

Plants that contains it

• Heimia salicifolia

Cross-Links

• PubChem: 163016296
• LOTUS: LTS0164376
• wikiData: Q105263665