[21,22,24-Triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-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-19-yl] pyridine-3-carboxylate

Details

• Internal ID: 86a1b6c3-e91c-403b-8a11-be462985c77f
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [21,22,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-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-19-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)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CN=CC=C6)O)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)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C6=CN=CC=C6)O)C
• InChI: InChI=1S/C40H46N2O17/c1-18-19(2)34(48)57-31-28(47)32(58-35(49)24-11-9-13-41-15-24)39(17-52-20(3)43)33(56-23(6)46)29(54-21(4)44)26-30(55-22(5)45)40(39,38(31,8)51)59-37(26,7)16-53-36(50)25-12-10-14-42-27(18)25/h9-15,18-19,26,28-33,47,51H,16-17H2,1-8H3
• InChI Key: JJUYPOGZDJZMIW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆N₂O₁₇
• Molecular Weight: 826.80 g/mol
• Exact Mass: 826.27964800 g/mol
• Topological Polar Surface Area (TPSA): 260.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 19
• 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	+	0.6097	60.97%
Caco-2	-	0.8516	85.16%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5049	50.49%
OATP2B1 inhibitior	-	0.5766	57.66%
OATP1B1 inhibitior	+	0.8435	84.35%
OATP1B3 inhibitior	+	0.9268	92.68%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9817	98.17%
P-glycoprotein inhibitior	+	0.8272	82.72%
P-glycoprotein substrate	+	0.7298	72.98%
CYP3A4 substrate	+	0.7085	70.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	-	0.8939	89.39%
CYP2C9 inhibition	-	0.8020	80.20%
CYP2C19 inhibition	-	0.7774	77.74%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.6856	68.56%
CYP2C8 inhibition	+	0.7594	75.94%
CYP inhibitory promiscuity	-	0.5841	58.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5421	54.21%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9028	90.28%
Skin irritation	-	0.8196	81.96%
Skin corrosion	-	0.9418	94.18%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6897	68.97%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8667	86.67%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.7978	79.78%
Acute Oral Toxicity (c)	III	0.5247	52.47%
Estrogen receptor binding	+	0.7855	78.55%
Androgen receptor binding	+	0.7332	73.32%
Thyroid receptor binding	+	0.6482	64.82%
Glucocorticoid receptor binding	+	0.7162	71.62%
Aromatase binding	+	0.6096	60.96%
PPAR gamma	+	0.7506	75.06%
Honey bee toxicity	-	0.7194	71.94%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	+	0.8756	87.56%

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	98.20%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.20%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.09%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.78%	91.49%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	96.73%	81.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.67%	89.34%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.41%	94.80%
CHEMBL2996	Q05655	Protein kinase C delta	93.84%	97.79%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	93.70%	93.10%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.18%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.86%	99.23%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	91.32%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.27%	94.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.17%	90.17%
CHEMBL2535	P11166	Glucose transporter	89.98%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.91%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.76%	91.07%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.96%	91.11%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.29%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.53%	95.89%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.34%	94.42%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.32%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.73%	82.69%
CHEMBL4208	P20618	Proteasome component C5	83.88%	90.00%
CHEMBL5028	O14672	ADAM10	83.45%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.38%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.51%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.41%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	81.43%	94.73%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.61%	83.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.56%	96.67%

Plants that contains it

• Euonymus japonicus

Cross-Links

• PubChem: 14635606
• LOTUS: LTS0013564
• wikiData: Q105129950