N-[1-[1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-15-oxo-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-2-methylpropanamide

Details

• Internal ID: d2cd46b4-7b75-4083-ae97-cbb1c9897ad3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
• IUPAC Name: N-[1-[1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-15-oxo-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-14-carbonyl]pyrrolidin-2-yl]-2-methylpropanamide
• SMILES (Canonical): CC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(=O)C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7
• SMILES (Isomeric): CC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(=O)C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)C6=CC=C(C=C6)OC)C7=CC=CC=C7
• InChI: InChI=1S/C35H36N2O9/c1-19(2)31(38)36-25-11-8-16-37(25)32(39)28-26(20-9-6-5-7-10-20)35(21-12-14-22(42-3)15-13-21)33(40)34(28,41)27-23(46-35)17-24-29(30(27)43-4)45-18-44-24/h5-7,9-10,12-15,17,19,25-26,28,41H,8,11,16,18H2,1-4H3,(H,36,38)
• InChI Key: GNZVDICBVAWEHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆N₂O₉
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.24208073 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 9
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8444	84.44%
Caco-2	-	0.8025	80.25%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Nucleus	0.3725	37.25%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9337	93.37%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8359	83.59%
BSEP inhibitior	+	0.9864	98.64%
P-glycoprotein inhibitior	+	0.8996	89.96%
P-glycoprotein substrate	+	0.5811	58.11%
CYP3A4 substrate	+	0.6973	69.73%
CYP2C9 substrate	-	0.7905	79.05%
CYP2D6 substrate	-	0.8205	82.05%
CYP3A4 inhibition	+	0.7790	77.90%
CYP2C9 inhibition	-	0.6933	69.33%
CYP2C19 inhibition	-	0.6913	69.13%
CYP2D6 inhibition	-	0.7166	71.66%
CYP1A2 inhibition	-	0.8787	87.87%
CYP2C8 inhibition	+	0.6914	69.14%
CYP inhibitory promiscuity	-	0.7796	77.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6231	62.31%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9390	93.90%
Skin irritation	-	0.7868	78.68%
Skin corrosion	-	0.9357	93.57%
Ames mutagenesis	-	0.5670	56.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6686	66.86%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.5657	56.57%
skin sensitisation	-	0.8749	87.49%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5958	59.58%
Acute Oral Toxicity (c)	III	0.6097	60.97%
Estrogen receptor binding	+	0.7051	70.51%
Androgen receptor binding	+	0.7834	78.34%
Thyroid receptor binding	+	0.6030	60.30%
Glucocorticoid receptor binding	+	0.7494	74.94%
Aromatase binding	-	0.4912	49.12%
PPAR gamma	+	0.5916	59.16%
Honey bee toxicity	-	0.7747	77.47%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8879	88.79%

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	99.10%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.06%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.00%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.32%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.83%	95.56%
CHEMBL4208	P20618	Proteasome component C5	95.39%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.79%	96.77%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.78%	93.99%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.55%	97.14%
CHEMBL204	P00734	Thrombin	93.09%	96.01%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.84%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	91.85%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.57%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.28%	92.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.85%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.32%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.01%	99.15%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.53%	93.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.50%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.30%	93.56%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	83.82%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.53%	86.33%
CHEMBL5028	O14672	ADAM10	82.69%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.28%	96.00%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	82.22%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.62%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.53%	89.00%
CHEMBL261	P00915	Carbonic anhydrase I	81.34%	96.76%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.18%	98.33%
CHEMBL2535	P11166	Glucose transporter	81.09%	98.75%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.06%	96.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.99%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.64%	95.71%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.55%	91.03%

Plants that contains it

• Aglaia edulis

Cross-Links

• PubChem: 85228690
• LOTUS: LTS0070147
• wikiData: Q105013523