[2,7,15-Triacetyloxy-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: 36c6bdd5-e906-41b4-b3ed-c39ac8e7c987
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [2,7,15-triacetyloxy-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)(OC5OC(=O)C)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)(OC5OC(=O)C)C)C(=C)C)OC(=O)C(C)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C42H48N2O13/c1-21(2)29-14-15-30(53-35(48)22(3)4)42-33(29)40(9,57-39(42)52-25(7)46)38(55-37(50)28-13-11-17-44-20-28)41(56-26(8)47)18-23(5)32(31(41)34(42)51-24(6)45)54-36(49)27-12-10-16-43-19-27/h10-17,19-20,22-23,29-34,38-39H,1,18H2,2-9H3
• InChI Key: SZIRICAEOWXPKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈N₂O₁₃
• Molecular Weight: 788.80 g/mol
• Exact Mass: 788.31563959 g/mol
• Topological Polar Surface Area (TPSA): 193.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.74
• H-Bond Acceptor: 15
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9737	97.37%
Caco-2	-	0.8279	82.79%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6550	65.50%
OATP2B1 inhibitior	-	0.5699	56.99%
OATP1B1 inhibitior	+	0.8556	85.56%
OATP1B3 inhibitior	+	0.8394	83.94%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9855	98.55%
P-glycoprotein inhibitior	+	0.8608	86.08%
P-glycoprotein substrate	+	0.6646	66.46%
CYP3A4 substrate	+	0.6946	69.46%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8736	87.36%
CYP3A4 inhibition	+	0.8218	82.18%
CYP2C9 inhibition	-	0.7127	71.27%
CYP2C19 inhibition	-	0.5645	56.45%
CYP2D6 inhibition	-	0.8823	88.23%
CYP1A2 inhibition	-	0.6149	61.49%
CYP2C8 inhibition	+	0.8060	80.60%
CYP inhibitory promiscuity	+	0.5858	58.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4065	40.65%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.8942	89.42%
Skin irritation	-	0.7723	77.23%
Skin corrosion	-	0.9273	92.73%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6520	65.20%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5678	56.78%
skin sensitisation	-	0.7374	73.74%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7317	73.17%
Acute Oral Toxicity (c)	III	0.5244	52.44%
Estrogen receptor binding	+	0.7715	77.15%
Androgen receptor binding	+	0.7276	72.76%
Thyroid receptor binding	+	0.6698	66.98%
Glucocorticoid receptor binding	+	0.7030	70.30%
Aromatase binding	+	0.5957	59.57%
PPAR gamma	+	0.7450	74.50%
Honey bee toxicity	-	0.6421	64.21%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5583	55.83%
Fish aquatic toxicity	+	0.9835	98.35%

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	98.37%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	96.87%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.17%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.30%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.95%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.89%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.14%	91.49%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	93.18%	94.80%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.11%	95.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.90%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.28%	93.10%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	90.76%	92.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.89%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.23%	89.34%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.08%	83.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.18%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.94%	97.25%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.94%	97.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.77%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.14%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.60%	85.14%
CHEMBL5028	O14672	ADAM10	84.44%	97.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.07%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.66%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.19%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.50%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.06%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	80.78%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.24%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163059660
• LOTUS: LTS0029875
• wikiData: Q105264147