[2,4,7-Triacetyloxy-1-(acetyloxymethyl)-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-15-yl] pyridine-3-carboxylate

Details

• Internal ID: 5e799a23-ace7-4a7d-9cb7-cc7402dc4296
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [2,4,7-triacetyloxy-1-(acetyloxymethyl)-5,9,11,11-tetramethyl-8-oxo-10-oxatetracyclo[7.6.1.03,7.012,16]hexadec-13-en-15-yl] pyridine-3-carboxylate
• InChI: InChI=1S/C34H41NO12/c1-17-14-34(46-21(5)39)25(26(17)43-19(3)37)28(44-20(4)38)33(16-42-18(2)36)24(45-29(40)22-10-9-13-35-15-22)12-11-23-27(33)32(8,30(34)41)47-31(23,6)7/h9-13,15,17,23-28H,14,16H2,1-8H3
• InChI Key: DHOFOOLUGSPOFF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₁NO₁₂
• Molecular Weight: 655.70 g/mol
• Exact Mass: 655.26287574 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 13
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9800	98.00%
Caco-2	-	0.7967	79.67%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6413	64.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.8117	81.17%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9859	98.59%
P-glycoprotein inhibitior	+	0.8810	88.10%
P-glycoprotein substrate	+	0.6060	60.60%
CYP3A4 substrate	+	0.6911	69.11%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	+	0.5367	53.67%
CYP2C9 inhibition	-	0.7682	76.82%
CYP2C19 inhibition	-	0.6533	65.33%
CYP2D6 inhibition	-	0.9127	91.27%
CYP1A2 inhibition	-	0.6193	61.93%
CYP2C8 inhibition	+	0.7236	72.36%
CYP inhibitory promiscuity	+	0.5178	51.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4819	48.19%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.8874	88.74%
Skin irritation	-	0.7840	78.40%
Skin corrosion	-	0.9250	92.50%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7759	77.59%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	-	0.5071	50.71%
skin sensitisation	-	0.7547	75.47%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6130	61.30%
Acute Oral Toxicity (c)	III	0.5786	57.86%
Estrogen receptor binding	+	0.8078	80.78%
Androgen receptor binding	+	0.6985	69.85%
Thyroid receptor binding	+	0.6738	67.38%
Glucocorticoid receptor binding	+	0.7647	76.47%
Aromatase binding	+	0.6119	61.19%
PPAR gamma	+	0.7555	75.55%
Honey bee toxicity	-	0.6831	68.31%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5550	55.50%
Fish aquatic toxicity	+	0.9424	94.24%

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%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.36%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.28%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.06%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.89%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.95%	99.23%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.11%	81.11%
CHEMBL2996	Q05655	Protein kinase C delta	90.08%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.90%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	87.09%	91.49%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.14%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.48%	94.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.37%	96.00%
CHEMBL5028	O14672	ADAM10	85.17%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.85%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.56%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.27%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.09%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	83.85%	83.82%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.62%	93.10%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.69%	94.80%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.67%	96.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.34%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.77%	94.45%
CHEMBL4208	P20618	Proteasome component C5	80.55%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.31%	94.42%

Plants that contains it

• Euphorbia polycaulis

Cross-Links

• PubChem: 85294290
• LOTUS: LTS0147298
• wikiData: Q104980542