11-Ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13,16-triol

Details

• Internal ID: b885d4cc-562f-4a73-8e2f-b46e0f052384
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
• IUPAC Name: 11-ethyl-4,6-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13,16-triol
• SMILES (Canonical): CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC)OC)O)O)O
• SMILES (Isomeric): CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC)OC)O)O)O
• InChI: InChI=1S/C22H35NO5/c1-4-23-10-20(25)6-5-16(24)22-12-7-11-14(27-2)9-21(26,17(12)18(11)28-3)13(19(22)23)8-15(20)22/h11-19,24-26H,4-10H2,1-3H3
• InChI Key: MXPKDWCRJAGSTO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₅NO₅
• Molecular Weight: 393.50 g/mol
• Exact Mass: 393.25152322 g/mol
• Topological Polar Surface Area (TPSA): 82.40 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.63
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8232	82.32%
Caco-2	-	0.5752	57.52%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Lysosomes	0.7067	70.67%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9349	93.49%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6097	60.97%
P-glycoprotein inhibitior	-	0.9082	90.82%
P-glycoprotein substrate	+	0.5551	55.51%
CYP3A4 substrate	+	0.6587	65.87%
CYP2C9 substrate	-	0.8228	82.28%
CYP2D6 substrate	+	0.4426	44.26%
CYP3A4 inhibition	-	0.9484	94.84%
CYP2C9 inhibition	-	0.9270	92.70%
CYP2C19 inhibition	-	0.9149	91.49%
CYP2D6 inhibition	-	0.8844	88.44%
CYP1A2 inhibition	-	0.9276	92.76%
CYP2C8 inhibition	-	0.6075	60.75%
CYP inhibitory promiscuity	-	0.9667	96.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6250	62.50%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8942	89.42%
Skin irritation	-	0.7853	78.53%
Skin corrosion	-	0.9264	92.64%
Ames mutagenesis	-	0.6870	68.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.3652	36.52%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.6672	66.72%
skin sensitisation	-	0.8646	86.46%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8588	85.88%
Acute Oral Toxicity (c)	III	0.5605	56.05%
Estrogen receptor binding	+	0.7004	70.04%
Androgen receptor binding	+	0.6660	66.60%
Thyroid receptor binding	+	0.7232	72.32%
Glucocorticoid receptor binding	+	0.5783	57.83%
Aromatase binding	+	0.6733	67.33%
PPAR gamma	+	0.5819	58.19%
Honey bee toxicity	-	0.7616	76.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6300	63.00%
Fish aquatic toxicity	-	0.8125	81.25%

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	98.57%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.03%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.59%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.63%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.35%	95.93%
CHEMBL221	P23219	Cyclooxygenase-1	90.99%	90.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.98%	95.58%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.36%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.25%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.06%	95.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	88.49%	90.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.16%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	86.67%	92.38%
CHEMBL2581	P07339	Cathepsin D	86.21%	98.95%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.53%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.45%	95.89%
CHEMBL1871	P10275	Androgen Receptor	85.35%	96.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.21%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.42%	91.03%
CHEMBL259	P32245	Melanocortin receptor 4	84.35%	95.38%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	83.56%	98.99%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.18%	97.28%
CHEMBL204	P00734	Thrombin	83.16%	96.01%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	82.94%	82.38%
CHEMBL1991	O14920	Inhibitor of nuclear factor kappa B kinase beta subunit	82.61%	97.15%
CHEMBL228	P31645	Serotonin transporter	82.17%	95.51%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.50%	94.45%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.85%	96.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.63%	93.00%

Plants that contains it

• Aconitum monticola

Cross-Links

• PubChem: 5235752
• LOTUS: LTS0250509
• wikiData: Q105174473