N-[1-[1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide

Details

• Internal ID: 7bcec78a-a3f3-402d-b5a9-5cd9a8e22b72
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins
• IUPAC Name: N-[1-[1,12-dihydroxy-9-(3-hydroxy-4-methoxyphenyl)-3,5-dimethoxy-10-phenyl-8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-11-carbonyl]pyrrolidin-2-yl]-2-methylbutanamide
• SMILES (Canonical): CCC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(O3)C=C(C=C4OC)OC)O)O)C5=CC(=C(C=C5)OC)O)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)O)C5=CC(=C(C=C5)OC)O)C6=CC=CC=C6
• InChI: InChI=1S/C36H42N2O9/c1-6-20(2)32(40)37-28-13-10-16-38(28)33(41)31-29(21-11-8-7-9-12-21)36(22-14-15-25(45-4)24(39)17-22)34(42)35(31,43)30-26(46-5)18-23(44-3)19-27(30)47-36/h7-9,11-12,14-15,17-20,28-29,31,34,39,42-43H,6,10,13,16H2,1-5H3,(H,37,40)
• InChI Key: MYBXMIBRAOGBTC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₂N₂O₉
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.28903092 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8087	80.87%
Caco-2	-	0.8412	84.12%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4364	43.64%
OATP2B1 inhibitior	+	0.7128	71.28%
OATP1B1 inhibitior	+	0.8293	82.93%
OATP1B3 inhibitior	+	0.9335	93.35%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8544	85.44%
BSEP inhibitior	+	0.9737	97.37%
P-glycoprotein inhibitior	+	0.8297	82.97%
P-glycoprotein substrate	+	0.6891	68.91%
CYP3A4 substrate	+	0.6948	69.48%
CYP2C9 substrate	-	0.6042	60.42%
CYP2D6 substrate	-	0.7840	78.40%
CYP3A4 inhibition	-	0.8193	81.93%
CYP2C9 inhibition	-	0.7865	78.65%
CYP2C19 inhibition	-	0.8165	81.65%
CYP2D6 inhibition	-	0.7720	77.20%
CYP1A2 inhibition	-	0.9169	91.69%
CYP2C8 inhibition	+	0.7486	74.86%
CYP inhibitory promiscuity	-	0.9247	92.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6395	63.95%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.9316	93.16%
Skin irritation	-	0.7870	78.70%
Skin corrosion	-	0.9333	93.33%
Ames mutagenesis	-	0.6670	66.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4531	45.31%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8807	88.07%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.7848	78.48%
Acute Oral Toxicity (c)	III	0.6048	60.48%
Estrogen receptor binding	+	0.7511	75.11%
Androgen receptor binding	+	0.7878	78.78%
Thyroid receptor binding	+	0.5888	58.88%
Glucocorticoid receptor binding	+	0.7369	73.69%
Aromatase binding	+	0.5957	59.57%
PPAR gamma	+	0.6735	67.35%
Honey bee toxicity	-	0.7783	77.83%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9176	91.76%

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	99.28%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.17%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.05%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.30%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.96%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.25%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.91%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.12%	97.14%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.90%	99.15%
CHEMBL5203	P33316	dUTP pyrophosphatase	92.17%	99.18%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	91.79%	96.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.65%	99.23%
CHEMBL4208	P20618	Proteasome component C5	91.36%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.35%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.47%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.42%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	86.54%	90.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.99%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.45%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.32%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.64%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.47%	91.07%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	84.14%	90.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.99%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.98%	86.33%
CHEMBL5028	O14672	ADAM10	82.36%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.34%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.63%	95.89%

Plants that contains it

• Aglaia odorata

Cross-Links

• PubChem: 85237358
• LOTUS: LTS0137067
• wikiData: Q105174782