11-Ethyl-6,13,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol

Details

• Internal ID: 0733f240-5196-489c-8264-6b69dd6bb34c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
• IUPAC Name: 11-ethyl-6,13,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)OC
• SMILES (Isomeric): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)OC
• InChI: InChI=1S/C24H39NO7/c1-6-25-11-21(32-5)8-7-15(30-3)23-13-9-12-14(29-2)10-22(27,16(13)17(12)26)24(28,20(23)25)19(31-4)18(21)23/h12-20,26-28H,6-11H2,1-5H3
• InChI Key: DISKZRIPZVRJOX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₉NO₇
• Molecular Weight: 453.60 g/mol
• Exact Mass: 453.27265258 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): 0.02
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5521	55.21%
Caco-2	-	0.6481	64.81%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6856	68.56%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4918	49.18%
P-glycoprotein inhibitior	-	0.8869	88.69%
P-glycoprotein substrate	+	0.5639	56.39%
CYP3A4 substrate	+	0.6903	69.03%
CYP2C9 substrate	-	0.8202	82.02%
CYP2D6 substrate	+	0.3924	39.24%
CYP3A4 inhibition	-	0.9659	96.59%
CYP2C9 inhibition	-	0.8979	89.79%
CYP2C19 inhibition	-	0.8964	89.64%
CYP2D6 inhibition	-	0.9194	91.94%
CYP1A2 inhibition	-	0.9292	92.92%
CYP2C8 inhibition	+	0.5255	52.55%
CYP inhibitory promiscuity	-	0.9792	97.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6208	62.08%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9316	93.16%
Skin irritation	-	0.7671	76.71%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.6234	62.34%
Human Ether-a-go-go-Related Gene inhibition	-	0.3620	36.20%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.6988	69.88%
skin sensitisation	-	0.8596	85.96%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8275	82.75%
Acute Oral Toxicity (c)	III	0.4268	42.68%
Estrogen receptor binding	+	0.6978	69.78%
Androgen receptor binding	+	0.7195	71.95%
Thyroid receptor binding	+	0.6856	68.56%
Glucocorticoid receptor binding	-	0.4940	49.40%
Aromatase binding	+	0.7173	71.73%
PPAR gamma	+	0.6887	68.87%
Honey bee toxicity	-	0.6414	64.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.7801	78.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.94%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.83%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.59%	95.93%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	93.74%	95.58%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.67%	85.14%
CHEMBL204	P00734	Thrombin	92.77%	96.01%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.35%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.27%	96.38%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	91.37%	95.36%
CHEMBL1871	P10275	Androgen Receptor	90.25%	96.43%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.87%	91.03%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.64%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.08%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.08%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.06%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.54%	92.94%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.38%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.21%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.02%	97.14%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	82.77%	92.38%
CHEMBL3820	P35557	Hexokinase type IV	82.64%	91.96%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.24%	97.50%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.21%	95.93%
CHEMBL4302	P08183	P-glycoprotein 1	80.85%	92.98%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.70%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.09%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.02%	100.00%

Plants that contains it

• Delphinium cardinale

Cross-Links

• PubChem: 163055235
• LOTUS: LTS0168013
• wikiData: Q104981641