14-Ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,4-diol

Details

• Internal ID: 5a8c490d-1b01-47a2-80f2-29ccc64afe7f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: 14-ethyl-6,19-dimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosane-2,4-diol
• SMILES (Canonical): CCN1CC2(CCC(C34C2CC5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC)COC
• SMILES (Isomeric): CCN1CC2(CCC(C34C2CC5(C31)C6(CC(C7CC4(C6C7O)O)OC)OCO5)OC)COC
• InChI: InChI=1S/C25H39NO7/c1-5-26-11-21(12-29-2)7-6-17(31-4)25-16(21)10-24(20(25)26)23(32-13-33-24)9-15(30-3)14-8-22(25,28)19(23)18(14)27/h14-20,27-28H,5-13H2,1-4H3
• InChI Key: BQAIPUYVXFRLNA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₉NO₇
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.27265258 g/mol
• Topological Polar Surface Area (TPSA): 89.80 Ų
• XlogP: -0.30
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4641	46.41%
Caco-2	-	0.6028	60.28%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.7473	74.73%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9195	91.95%
OATP1B3 inhibitior	+	0.9483	94.83%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.7420	74.20%
P-glycoprotein inhibitior	-	0.8701	87.01%
P-glycoprotein substrate	+	0.6042	60.42%
CYP3A4 substrate	+	0.6899	68.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6574	65.74%
CYP3A4 inhibition	-	0.9322	93.22%
CYP2C9 inhibition	-	0.8950	89.50%
CYP2C19 inhibition	-	0.8768	87.68%
CYP2D6 inhibition	-	0.9395	93.95%
CYP1A2 inhibition	-	0.9268	92.68%
CYP2C8 inhibition	+	0.6223	62.23%
CYP inhibitory promiscuity	-	0.9254	92.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5669	56.69%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8909	89.09%
Skin irritation	-	0.7878	78.78%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6578	65.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7013	70.13%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.6908	69.08%
skin sensitisation	-	0.8581	85.81%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6384	63.84%
Acute Oral Toxicity (c)	I	0.3763	37.63%
Estrogen receptor binding	+	0.7777	77.77%
Androgen receptor binding	+	0.7561	75.61%
Thyroid receptor binding	+	0.6853	68.53%
Glucocorticoid receptor binding	+	0.5787	57.87%
Aromatase binding	+	0.7112	71.12%
PPAR gamma	+	0.6541	65.41%
Honey bee toxicity	-	0.7839	78.39%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.6339	63.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.60%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.48%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.70%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.17%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	93.48%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.22%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.76%	97.09%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	90.33%	95.36%
CHEMBL204	P00734	Thrombin	90.26%	96.01%
CHEMBL2581	P07339	Cathepsin D	89.65%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.03%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.67%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.34%	97.14%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.94%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.11%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.72%	95.83%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.32%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.20%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.59%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.55%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.39%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.17%	95.50%
CHEMBL3820	P35557	Hexokinase type IV	81.39%	91.96%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.28%	89.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.15%	95.89%
CHEMBL249	P25103	Neurokinin 1 receptor	80.09%	99.17%

Plants that contains it

• Delphinium anthriscifolium

Cross-Links

• PubChem: 74429961
• LOTUS: LTS0061080
• wikiData: Q104944239