[1-Hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate

Details

• Internal ID: 4dfa815f-a6fd-4a52-bb2c-f68db2795b28
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
• IUPAC Name: [1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-15-yl] acetate
• SMILES (Canonical): CC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)OC(=O)C)C6=CC=C(C=C6)OC)C7=CC=CC=C7
• SMILES (Isomeric): CC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)OC(=O)C)C6=CC=C(C=C6)OC)C7=CC=CC=C7
• InChI: InChI=1S/C37H40N2O10/c1-20(2)33(41)38-27-12-9-17-39(27)34(42)30-28(22-10-7-6-8-11-22)37(23-13-15-24(44-4)16-14-23)35(48-21(3)40)36(30,43)29-25(49-37)18-26-31(32(29)45-5)47-19-46-26/h6-8,10-11,13-16,18,20,27-28,30,35,43H,9,12,17,19H2,1-5H3,(H,38,41)
• InChI Key: UHVMWNGRKKYVIY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₁₀
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.26829548 g/mol
• Topological Polar Surface Area (TPSA): 142.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 8

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	-	0.8092	80.92%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Nucleus	0.3725	37.25%
OATP2B1 inhibitior	-	0.5651	56.51%
OATP1B1 inhibitior	+	0.8610	86.10%
OATP1B3 inhibitior	+	0.9337	93.37%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8359	83.59%
BSEP inhibitior	+	0.9962	99.62%
P-glycoprotein inhibitior	+	0.8910	89.10%
P-glycoprotein substrate	+	0.6552	65.52%
CYP3A4 substrate	+	0.7107	71.07%
CYP2C9 substrate	+	0.5971	59.71%
CYP2D6 substrate	-	0.8311	83.11%
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	+	0.7297	72.97%
CYP inhibitory promiscuity	-	0.7796	77.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6231	62.31%
Eye corrosion	-	0.9858	98.58%
Eye irritation	-	0.9331	93.31%
Skin irritation	-	0.7868	78.68%
Skin corrosion	-	0.9357	93.57%
Ames mutagenesis	-	0.5970	59.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7318	73.18%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.6198	61.98%
skin sensitisation	-	0.8749	87.49%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	+	0.4532	45.32%
Acute Oral Toxicity (c)	III	0.6097	60.97%
Estrogen receptor binding	+	0.7527	75.27%
Androgen receptor binding	+	0.7918	79.18%
Thyroid receptor binding	+	0.6268	62.68%
Glucocorticoid receptor binding	+	0.7987	79.87%
Aromatase binding	+	0.5614	56.14%
PPAR gamma	+	0.6734	67.34%
Honey bee toxicity	-	0.7835	78.35%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
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	99.58%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.94%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.69%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.64%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.62%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.36%	95.56%
CHEMBL204	P00734	Thrombin	95.22%	96.01%
CHEMBL5203	P33316	dUTP pyrophosphatase	93.71%	99.18%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.12%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.08%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.01%	95.89%
CHEMBL4208	P20618	Proteasome component C5	90.70%	90.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	90.63%	89.44%
CHEMBL340	P08684	Cytochrome P450 3A4	90.33%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.94%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.40%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.98%	96.00%
CHEMBL5028	O14672	ADAM10	87.46%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.46%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.97%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.30%	93.99%
CHEMBL2535	P11166	Glucose transporter	84.23%	98.75%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.47%	94.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.47%	98.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.12%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.97%	89.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.90%	96.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.42%	93.00%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	81.61%	82.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.54%	90.17%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.41%	100.00%

Plants that contains it

• Aglaia edulis

Cross-Links

• PubChem: 85202698
• LOTUS: LTS0148270
• wikiData: Q105273116