[19,21,22-Triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] pyridine-3-carboxylate

Details

• Internal ID: 97d13c49-4493-4f34-a4a2-ee755b041e3a
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [19,21,22-triacetyloxy-20-(acetyloxymethyl)-24-benzoyloxy-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C
• SMILES (Isomeric): CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C
• InChI: InChI=1S/C47H50N2O18/c1-23-24(2)40(54)66-37-35(64-42(56)30-16-12-18-48-20-30)39(63-28(6)53)46(22-59-25(3)50)38(62-27(5)52)34(61-26(4)51)32-36(65-41(55)29-14-10-9-11-15-29)47(46,45(37,8)58)67-44(32,7)21-60-43(57)31-17-13-19-49-33(23)31/h9-20,23-24,32,34-39,58H,21-22H2,1-8H3
• InChI Key: BDKQPFFHSCFTQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₅₀N₂O₁₈
• Molecular Weight: 930.90 g/mol
• Exact Mass: 930.30586275 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 20
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8343	83.43%
Caco-2	-	0.8527	85.27%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5880	58.80%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.8351	83.51%
OATP1B3 inhibitior	+	0.9116	91.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9884	98.84%
P-glycoprotein inhibitior	+	0.8393	83.93%
P-glycoprotein substrate	+	0.7186	71.86%
CYP3A4 substrate	+	0.7053	70.53%
CYP2C9 substrate	-	0.6071	60.71%
CYP2D6 substrate	-	0.8896	88.96%
CYP3A4 inhibition	-	0.7923	79.23%
CYP2C9 inhibition	-	0.7352	73.52%
CYP2C19 inhibition	-	0.6992	69.92%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.6214	62.14%
CYP2C8 inhibition	+	0.7918	79.18%
CYP inhibitory promiscuity	-	0.6308	63.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5220	52.20%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.9027	90.27%
Skin irritation	-	0.8235	82.35%
Skin corrosion	-	0.9449	94.49%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6456	64.56%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8611	86.11%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	+	0.7682	76.82%
Acute Oral Toxicity (c)	III	0.4867	48.67%
Estrogen receptor binding	+	0.7710	77.10%
Androgen receptor binding	+	0.7499	74.99%
Thyroid receptor binding	+	0.6598	65.98%
Glucocorticoid receptor binding	+	0.7124	71.24%
Aromatase binding	+	0.6021	60.21%
PPAR gamma	+	0.7411	74.11%
Honey bee toxicity	-	0.7133	71.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8930	89.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.70%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.52%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	98.04%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.51%	96.09%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	94.69%	81.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.02%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.91%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	90.86%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.72%	97.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.24%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.99%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.61%	94.80%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.46%	93.10%
CHEMBL5028	O14672	ADAM10	87.05%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.76%	91.07%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.56%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.76%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.65%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.42%	82.69%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.28%	94.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.28%	93.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.18%	83.00%
CHEMBL4208	P20618	Proteasome component C5	84.00%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.44%	98.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.96%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.79%	95.71%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.00%	96.67%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.24%	96.00%

Plants that contains it

• Tripterygium wilfordii

Cross-Links

• PubChem: 75055100
• LOTUS: LTS0169758
• wikiData: Q104924337