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

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	f614ca60-9bcc-4078-9504-1e5ad4a18db4
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
IUPAC Name	[1-hydroxy-3,5-dimethoxy-9-(4-methoxyphenyl)-11-[2-(2-methylbutanoylamino)pyrrolidine-1-carbonyl]-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
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
InChI	InChI=1S/C38H44N2O9/c1-7-22(2)34(42)39-30-14-11-19-40(30)35(43)33-31(24-12-9-8-10-13-24)38(25-15-17-26(45-4)18-16-25)36(48-23(3)41)37(33,44)32-28(47-6)20-27(46-5)21-29(32)49-38/h8-10,12-13,15-18,20-22,30-31,33,36,44H,7,11,14,19H2,1-6H3,(H,39,42)
InChI Key	HCNJABPCRMQADU-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₈H₄₄N₂O₉
Molecular Weight	672.80 g/mol
Exact Mass	672.30468099 g/mol
Topological Polar Surface Area (TPSA)	133.00 Å²
XlogP	4.80
Atomic LogP (AlogP)	4.64
H-Bond Acceptor	9
H-Bond Donor	2
Rotatable Bonds	10

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8231	82.31%
Caco-2	-	0.8102	81.02%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.3761	37.61%
OATP2B1 inhibitior	+	0.5795	57.95%
OATP1B1 inhibitior	+	0.8310	83.10%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8153	81.53%
BSEP inhibitior	+	0.9973	99.73%
P-glycoprotein inhibitior	+	0.8917	89.17%
P-glycoprotein substrate	+	0.7327	73.27%
CYP3A4 substrate	+	0.7024	70.24%
CYP2C9 substrate	+	0.5966	59.66%
CYP2D6 substrate	-	0.8049	80.49%
CYP3A4 inhibition	-	0.7601	76.01%
CYP2C9 inhibition	-	0.7083	70.83%
CYP2C19 inhibition	-	0.7579	75.79%
CYP2D6 inhibition	-	0.7705	77.05%
CYP1A2 inhibition	-	0.9042	90.42%
CYP2C8 inhibition	+	0.7559	75.59%
CYP inhibitory promiscuity	-	0.8015	80.15%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6201	62.01%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9321	93.21%
Skin irritation	-	0.7933	79.33%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	-	0.6770	67.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.6839	68.39%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8883	88.83%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.5832	58.32%
Acute Oral Toxicity (c)	III	0.5880	58.80%
Estrogen receptor binding	+	0.7564	75.64%
Androgen receptor binding	+	0.7912	79.12%
Thyroid receptor binding	+	0.6259	62.59%
Glucocorticoid receptor binding	+	0.8056	80.56%
Aromatase binding	+	0.5692	56.92%
PPAR gamma	+	0.7173	71.73%
Honey bee toxicity	-	0.8013	80.13%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9451	94.51%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.67%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.45%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.36%	94.45%
CHEMBL5203	P33316	dUTP pyrophosphatase	94.61%	99.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.45%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.32%	95.56%
CHEMBL4208	P20618	Proteasome component C5	92.82%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.28%	97.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.26%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	91.23%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.21%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.23%	96.00%
CHEMBL240	Q12809	HERG	88.88%	89.76%
CHEMBL340	P08684	Cytochrome P450 3A4	88.74%	91.19%
CHEMBL5028	O14672	ADAM10	88.15%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.33%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.93%	94.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.30%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.83%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.79%	96.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.62%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.41%	97.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.75%	98.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.50%	91.07%
CHEMBL2535	P11166	Glucose transporter	81.41%	98.75%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.05%	89.44%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.58%	96.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.