Ghhwiujhexdoeu-rrfjbimhsa-

Details

• Internal ID: bd101f44-3c7d-4e97-984e-975b151f3c1b
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: methyl (1R,6S,8R)-6-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
• SMILES (Canonical): COC1=C(C=CC(=C1)CCC(=O)OC2CC3C(CCN3C2)C(=O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CCC(=O)O[C@H]2C[C@@H]3[C@@H](CCN3C2)C(=O)OC)O
• InChI: InChI=1S/C19H25NO6/c1-24-17-9-12(3-5-16(17)21)4-6-18(22)26-13-10-15-14(19(23)25-2)7-8-20(15)11-13/h3,5,9,13-15,21H,4,6-8,10-11H2,1-2H3/t13-,14+,15+/m0/s1
• InChI Key: GHHWIUJHEXDOEU-RRFJBIMHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅NO₆
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.16818752 g/mol
• Topological Polar Surface Area (TPSA): 85.30 Ų
• XlogP: 1.90

Synonyms

• InChI=1/C19H25NO6/c1-24-17-9-12(3-5-16(17)21)4-6-18(22)26-13-10-15-14(19(23)25-2)7-8-20(15)11-13/h3,5,9,13-15,21H,4,6-8,10-11H2,1-2H3/t13-,14+,15+/m0/s1

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	99.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.91%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.49%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.49%	95.17%
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.93%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.98%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	90.50%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.72%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.49%	86.33%
CHEMBL2535	P11166	Glucose transporter	88.63%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.72%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.69%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.56%	90.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.44%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.26%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.02%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.95%	85.14%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.60%	100.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	81.08%	91.79%

Plants that contains it

• Amphorogyne spicata

Cross-Links

• PubChem: 10522722
• LOTUS: LTS0034659
• wikiData: Q105008535