[1-Hydroxy-11-[2-[(2-hydroxy-2-methylbutanoyl)amino]pyrrolidine-1-carbonyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate

Details

• Internal ID: cda0d0bb-5a93-4b8b-8b0a-ffb26f3ca61c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: [1-hydroxy-11-[2-[(2-hydroxy-2-methylbutanoyl)amino]pyrrolidine-1-carbonyl]-3,5-dimethoxy-9-(4-methoxyphenyl)-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl] acetate
• SMILES (Canonical): CCC(C)(C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6)O
• SMILES (Isomeric): CCC(C)(C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)OC(=O)C)C5=CC=C(C=C5)OC)C6=CC=CC=C6)O
• InChI: InChI=1S/C38H44N2O10/c1-7-36(3,44)35(43)39-29-14-11-19-40(29)33(42)32-30(23-12-9-8-10-13-23)38(24-15-17-25(46-4)18-16-24)34(49-22(2)41)37(32,45)31-27(48-6)20-26(47-5)21-28(31)50-38/h8-10,12-13,15-18,20-21,29-30,32,34,44-45H,7,11,14,19H2,1-6H3,(H,39,43)
• InChI Key: ZNVMTRFRMHAFBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄N₂O₁₀
• Molecular Weight: 688.80 g/mol
• Exact Mass: 688.29959560 g/mol
• Topological Polar Surface Area (TPSA): 153.00 Ų
• XlogP: 3.80

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	99.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.21%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.48%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.34%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.06%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.62%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.40%	86.33%
CHEMBL5203	P33316	dUTP pyrophosphatase	92.03%	99.18%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.51%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.52%	92.62%
CHEMBL4208	P20618	Proteasome component C5	89.91%	90.00%
CHEMBL5028	O14672	ADAM10	88.29%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.67%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.73%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.53%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.33%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.12%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.10%	91.19%
CHEMBL1907599	P05556	Integrin alpha-4/beta-1	82.93%	92.86%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.86%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.79%	89.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.40%	97.53%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.24%	94.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.18%	93.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.17%	96.25%

Plants that contains it

• Aglaia laxiflora
• Garcinia dulcis
• Garcinia intermedia
• Garcinia livingstonei
• Garcinia mannii
• Garcinia pyrifera
• Garcinia subelliptica
• Garcinia xipshuanbannaensis

Cross-Links

• PubChem: 73657038
• LOTUS: LTS0143051
• wikiData: Q105378990