(14-Ethyl-6-hydroxy-4,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate

Details

• Internal ID: 883d5167-caa4-4fb9-a1bd-e83a3d0c6776
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
• IUPAC Name: (14-ethyl-6-hydroxy-4,19-dimethoxy-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate
• SMILES (Canonical): CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)O)OCO5)OC(=O)C)OC
• SMILES (Isomeric): CCN1CC2CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)O)OCO5)OC(=O)C)OC
• InChI: InChI=1S/C25H37NO7/c1-5-26-10-13-6-7-17(29-3)24-15-8-14-16(28)9-23(19(15)20(14)30-4)25(22(24)26,32-11-31-23)21(18(13)24)33-12(2)27/h13-22,28H,5-11H2,1-4H3
• InChI Key: YRYIDEGQKJUGPQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₇NO₇
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.25700252 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8621	86.21%
Caco-2	-	0.5731	57.31%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6682	66.82%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9032	90.32%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5738	57.38%
P-glycoprotein inhibitior	-	0.7518	75.18%
P-glycoprotein substrate	+	0.5716	57.16%
CYP3A4 substrate	+	0.7074	70.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7755	77.55%
CYP3A4 inhibition	-	0.8492	84.92%
CYP2C9 inhibition	-	0.9111	91.11%
CYP2C19 inhibition	-	0.8968	89.68%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	-	0.9199	91.99%
CYP2C8 inhibition	+	0.5128	51.28%
CYP inhibitory promiscuity	-	0.9511	95.11%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5801	58.01%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9203	92.03%
Skin irritation	-	0.8028	80.28%
Skin corrosion	-	0.9369	93.69%
Ames mutagenesis	-	0.5819	58.19%
Human Ether-a-go-go-Related Gene inhibition	+	0.6858	68.58%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.5194	51.94%
skin sensitisation	-	0.8551	85.51%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.7811	78.11%
Acute Oral Toxicity (c)	III	0.5315	53.15%
Estrogen receptor binding	+	0.8100	81.00%
Androgen receptor binding	+	0.7592	75.92%
Thyroid receptor binding	+	0.6635	66.35%
Glucocorticoid receptor binding	+	0.6457	64.57%
Aromatase binding	+	0.6097	60.97%
PPAR gamma	+	0.7050	70.50%
Honey bee toxicity	-	0.6879	68.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.7102	71.02%

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	99.47%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.20%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.69%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.05%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	91.49%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.71%	96.61%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.80%	95.58%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	89.62%	87.16%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.32%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.94%	92.62%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.81%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.78%	95.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.34%	92.94%
CHEMBL2581	P07339	Cathepsin D	87.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.67%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.44%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.37%	86.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.40%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	85.06%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	83.66%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.51%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.29%	82.69%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.10%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.08%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.97%	89.00%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.82%	95.71%
CHEMBL226	P30542	Adenosine A1 receptor	82.48%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.97%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.56%	95.36%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.50%	96.38%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.46%	96.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.90%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.67%	93.00%

Plants that contains it

• Delphinium anthriscifolium

Cross-Links

• PubChem: 74429960
• LOTUS: LTS0220160
• wikiData: Q105353264