11-Ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14-triol

Details

• Internal ID: e8497999-bce2-40c3-801b-b10e2ad3e501
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
• IUPAC Name: 11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,14-triol
• SMILES (Canonical): CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)O)COC
• SMILES (Isomeric): CCN1CC2(C(CC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)OC)O)COC
• InChI: InChI=1S/C25H41NO7/c1-6-26-10-23(11-30-2)15(27)8-16(32-4)25-13-7-12-14(31-3)9-24(29,17(13)19(12)28)18(22(25)26)20(33-5)21(23)25/h12-22,27-29H,6-11H2,1-5H3
• InChI Key: DQEABNIOXCZHOW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁NO₇
• Molecular Weight: 467.60 g/mol
• Exact Mass: 467.28830265 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.13
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8347	83.47%
Caco-2	-	0.6374	63.74%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7772	77.72%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9325	93.25%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5634	56.34%
P-glycoprotein inhibitior	-	0.8548	85.48%
P-glycoprotein substrate	+	0.6596	65.96%
CYP3A4 substrate	+	0.6830	68.30%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4514	45.14%
CYP3A4 inhibition	-	0.9244	92.44%
CYP2C9 inhibition	-	0.8928	89.28%
CYP2C19 inhibition	-	0.8673	86.73%
CYP2D6 inhibition	-	0.8976	89.76%
CYP1A2 inhibition	-	0.9101	91.01%
CYP2C8 inhibition	-	0.5637	56.37%
CYP inhibitory promiscuity	-	0.9215	92.15%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5950	59.50%
Eye corrosion	-	0.9869	98.69%
Eye irritation	-	0.9051	90.51%
Skin irritation	-	0.7773	77.73%
Skin corrosion	-	0.9273	92.73%
Ames mutagenesis	+	0.5230	52.30%
Human Ether-a-go-go-Related Gene inhibition	+	0.7093	70.93%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8635	86.35%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.7964	79.64%
Acute Oral Toxicity (c)	I	0.4575	45.75%
Estrogen receptor binding	+	0.7071	70.71%
Androgen receptor binding	+	0.6461	64.61%
Thyroid receptor binding	+	0.7062	70.62%
Glucocorticoid receptor binding	-	0.4806	48.06%
Aromatase binding	+	0.6930	69.30%
PPAR gamma	+	0.6471	64.71%
Honey bee toxicity	-	0.6956	69.56%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.5000	50.00%

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	99.48%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.44%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.48%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	95.80%	95.58%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.92%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.90%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.22%	94.45%
CHEMBL1871	P10275	Androgen Receptor	87.78%	96.43%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.32%	97.28%
CHEMBL4040	P28482	MAP kinase ERK2	86.73%	83.82%
CHEMBL2581	P07339	Cathepsin D	86.12%	98.95%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.78%	87.16%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.52%	100.00%
CHEMBL2885	P07451	Carbonic anhydrase III	85.17%	87.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.59%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.53%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.09%	92.86%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	83.77%	82.38%
CHEMBL226	P30542	Adenosine A1 receptor	83.65%	95.93%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.22%	95.36%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.02%	91.03%
CHEMBL1827	O76074	Phosphodiesterase 5A	81.38%	99.55%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.10%	97.14%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.85%	97.50%

Plants that contains it

• Delphinium crispulum

Cross-Links

• PubChem: 73657184
• LOTUS: LTS0179977
• wikiData: Q104986888