[(1S,3S,17S,18R,19R,20R,21R,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.01,20.03,23.06,11]pentacosa-6(11),7,9-trien-19-yl] pyridine-3-carboxylate

Details

• Internal ID: 08b71ecb-630d-4e9b-8cc6-35f4155ba941
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: [(1S,3S,17S,18R,19R,20R,21R,22R,23R,24R,25S)-18,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-3,14,25-trimethyl-5,15-dioxo-2,4,16-trioxa-10-azapentacyclo[15.7.1.01,20.03,23.06,11]pentacosa-6(11),7,9-trien-19-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1CCC2=C(C=CC=N2)C(=O)OC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C6=CN=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
• SMILES (Isomeric): CC1CCC2=C(C=CC=N2)C(=O)O[C@]3([C@@H]4[C@H]([C@@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C)OC(=O)C6=CN=CC=C6)COC(=O)C)OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C41H46N2O18/c1-19-13-14-27-26(12-10-16-43-27)37(51)60-39(8)28-29(54-21(3)45)33(57-24(6)48)40(18-53-20(2)44)34(59-36(50)25-11-9-15-42-17-25)30(55-22(4)46)32(58-35(19)49)38(7,52)41(40,61-39)31(28)56-23(5)47/h9-12,15-17,19,28-34,52H,13-14,18H2,1-8H3/t19?,28-,29-,30+,31-,32+,33+,34+,38+,39-,40-,41+/m1/s1
• InChI Key: UFXJYOXEXRSFMV-OUHYDMARSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₆N₂O₁₈
• Molecular Weight: 854.80 g/mol
• Exact Mass: 854.27456262 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 20
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8766	87.66%
Caco-2	-	0.8404	84.04%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6873	68.73%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8378	83.78%
OATP1B3 inhibitior	+	0.9042	90.42%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9819	98.19%
P-glycoprotein inhibitior	+	0.8449	84.49%
P-glycoprotein substrate	+	0.6835	68.35%
CYP3A4 substrate	+	0.7048	70.48%
CYP2C9 substrate	+	0.5986	59.86%
CYP2D6 substrate	-	0.8775	87.75%
CYP3A4 inhibition	-	0.7887	78.87%
CYP2C9 inhibition	-	0.6719	67.19%
CYP2C19 inhibition	-	0.7351	73.51%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	-	0.5602	56.02%
CYP2C8 inhibition	+	0.8265	82.65%
CYP inhibitory promiscuity	-	0.6010	60.10%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5877	58.77%
Eye corrosion	-	0.9900	99.00%
Eye irritation	-	0.9047	90.47%
Skin irritation	-	0.7903	79.03%
Skin corrosion	-	0.9383	93.83%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6411	64.11%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5429	54.29%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4831	48.31%
Acute Oral Toxicity (c)	III	0.5483	54.83%
Estrogen receptor binding	+	0.7843	78.43%
Androgen receptor binding	+	0.7347	73.47%
Thyroid receptor binding	+	0.6353	63.53%
Glucocorticoid receptor binding	+	0.7135	71.35%
Aromatase binding	+	0.6161	61.61%
PPAR gamma	+	0.7556	75.56%
Honey bee toxicity	-	0.7175	71.75%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9127	91.27%

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	98.88%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.46%	86.33%
CHEMBL2581	P07339	Cathepsin D	96.48%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.99%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	93.98%	97.79%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.95%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.45%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.24%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.73%	96.00%
CHEMBL4208	P20618	Proteasome component C5	90.52%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.03%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.33%	94.00%
CHEMBL2535	P11166	Glucose transporter	87.86%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.63%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.29%	89.34%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.87%	93.10%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.72%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.68%	91.07%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.50%	95.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.50%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.16%	100.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.11%	98.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.68%	91.24%
CHEMBL1951	P21397	Monoamine oxidase A	82.48%	91.49%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.40%	94.42%
CHEMBL5028	O14672	ADAM10	80.16%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100933785
• LOTUS: LTS0103937
• wikiData: Q105272201