11-Ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,9-tetrol

Details

• Internal ID: 5682845f-df03-48f4-913b-f582199c1b33
• 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-2,4,8,9-tetrol
• SMILES (Canonical): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4(C5C6O)O)OC)O)O)OC)OC)COC
• SMILES (Isomeric): CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4(C5C6O)O)OC)O)O)OC)OC)COC
• InChI: InChI=1S/C25H41NO8/c1-6-26-11-21(12-31-2)8-7-15(33-4)24-18(21)19(34-5)25(30,20(24)26)23(29)10-14(32-3)13-9-22(24,28)17(23)16(13)27/h13-20,27-30H,6-12H2,1-5H3
• InChI Key: IAZBTNTYNHWRSD-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₁NO₈
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.28321727 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -0.61
• H-Bond Acceptor: 9
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4787	47.87%
Caco-2	-	0.6857	68.57%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6563	65.63%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.5698	56.98%
P-glycoprotein inhibitior	-	0.8680	86.80%
P-glycoprotein substrate	+	0.5883	58.83%
CYP3A4 substrate	+	0.6781	67.81%
CYP2C9 substrate	-	0.8202	82.02%
CYP2D6 substrate	+	0.3924	39.24%
CYP3A4 inhibition	-	0.9163	91.63%
CYP2C9 inhibition	-	0.8960	89.60%
CYP2C19 inhibition	-	0.8908	89.08%
CYP2D6 inhibition	-	0.9296	92.96%
CYP1A2 inhibition	-	0.9338	93.38%
CYP2C8 inhibition	+	0.5837	58.37%
CYP inhibitory promiscuity	-	0.9667	96.67%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6155	61.55%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9006	90.06%
Skin irritation	-	0.7672	76.72%
Skin corrosion	-	0.9302	93.02%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7037	70.37%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5866	58.66%
skin sensitisation	-	0.8593	85.93%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7394	73.94%
Acute Oral Toxicity (c)	III	0.3894	38.94%
Estrogen receptor binding	+	0.7410	74.10%
Androgen receptor binding	+	0.7252	72.52%
Thyroid receptor binding	+	0.6467	64.67%
Glucocorticoid receptor binding	-	0.5343	53.43%
Aromatase binding	+	0.6823	68.23%
PPAR gamma	+	0.6603	66.03%
Honey bee toxicity	-	0.7830	78.30%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	-	0.6626	66.26%

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	98.43%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.87%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.71%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.06%	97.09%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	89.01%	95.52%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.71%	91.03%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.65%	95.36%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.04%	97.14%
CHEMBL226	P30542	Adenosine A1 receptor	85.66%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.23%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.90%	98.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.68%	97.28%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.66%	92.62%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.17%	96.38%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.75%	95.17%
CHEMBL4302	P08183	P-glycoprotein 1	82.70%	92.98%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.13%	89.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.01%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.68%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.52%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.27%	95.83%
CHEMBL4822	P56817	Beta-secretase 1	80.96%	97.35%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.86%	96.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.81%	99.18%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.70%	92.78%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.68%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.46%	92.94%

Plants that contains it

• Aconitum turczaninowii
• Delphinium carduchorum
• Delphinium carolinianum
• Delphinium omeiense

Cross-Links

• PubChem: 73813249
• LOTUS: LTS0142413
• wikiData: Q104398904