[2,7-Diacetyloxy-15-hydroxy-5,9-dimethyl-14-(2-methylpropanoyloxy)-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate

Details

• Internal ID: 3d076924-16c7-451d-9bc6-ebe62151bec6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [2,7-diacetyloxy-15-hydroxy-5,9-dimethyl-14-(2-methylpropanoyloxy)-11-prop-1-en-2-yl-8-(pyridine-3-carbonyloxy)-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-4-yl] pyridine-3-carboxylate
• SMILES (Canonical): CC1CC2(C(C1OC(=O)C3=CN=CC=C3)C(C45C(C=CC(C4C(C2OC(=O)C6=CN=CC=C6)(OC5O)C)C(=C)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC1CC2(C(C1OC(=O)C3=CN=CC=C3)C(C45C(C=CC(C4C(C2OC(=O)C6=CN=CC=C6)(OC5O)C)C(=C)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C40H46N2O12/c1-20(2)27-13-14-28(50-33(45)21(3)4)40-31(27)38(8,54-37(40)48)36(52-35(47)26-12-10-16-42-19-26)39(53-24(7)44)17-22(5)30(29(39)32(40)49-23(6)43)51-34(46)25-11-9-15-41-18-25/h9-16,18-19,21-22,27-32,36-37,48H,1,17H2,2-8H3
• InChI Key: FHFBBYPYSBCEBC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₆N₂O₁₂
• Molecular Weight: 746.80 g/mol
• Exact Mass: 746.30507491 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.17
• H-Bond Acceptor: 14
• 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	+	0.9578	95.78%
Caco-2	-	0.8346	83.46%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6279	62.79%
OATP2B1 inhibitior	-	0.7111	71.11%
OATP1B1 inhibitior	+	0.8541	85.41%
OATP1B3 inhibitior	+	0.8228	82.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9835	98.35%
P-glycoprotein inhibitior	+	0.8440	84.40%
P-glycoprotein substrate	+	0.6713	67.13%
CYP3A4 substrate	+	0.6950	69.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8742	87.42%
CYP3A4 inhibition	+	0.7337	73.37%
CYP2C9 inhibition	-	0.7225	72.25%
CYP2C19 inhibition	-	0.6516	65.16%
CYP2D6 inhibition	-	0.8883	88.83%
CYP1A2 inhibition	-	0.6800	68.00%
CYP2C8 inhibition	+	0.8094	80.94%
CYP inhibitory promiscuity	-	0.6424	64.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4119	41.19%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.8985	89.85%
Skin irritation	-	0.7628	76.28%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4136	41.36%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.5178	51.78%
skin sensitisation	-	0.7514	75.14%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7402	74.02%
Acute Oral Toxicity (c)	III	0.4950	49.50%
Estrogen receptor binding	+	0.7596	75.96%
Androgen receptor binding	+	0.7202	72.02%
Thyroid receptor binding	+	0.6672	66.72%
Glucocorticoid receptor binding	+	0.6800	68.00%
Aromatase binding	+	0.5794	57.94%
PPAR gamma	+	0.7270	72.70%
Honey bee toxicity	-	0.6235	62.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5083	50.83%
Fish aquatic toxicity	+	0.9769	97.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.35%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.41%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	97.37%	97.79%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	96.57%	85.30%
CHEMBL2581	P07339	Cathepsin D	96.29%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.93%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.31%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	95.27%	93.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.79%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	92.34%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.60%	99.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.45%	95.71%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.30%	97.33%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	88.46%	92.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.35%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.85%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.55%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.38%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.93%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.55%	83.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.67%	89.34%
CHEMBL5028	O14672	ADAM10	83.07%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.81%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.30%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.29%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.19%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	81.14%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.76%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162881095
• LOTUS: LTS0170199
• wikiData: Q104995221